2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C76H70ClF3N16O7S — CID 167585488

IUPAC2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(Cl)cc1F.O=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4ccncc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)cc2)c(C2CCCN(S(=O)(=O)c3cccnc3)C2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C30H29FN6O3.C28H27FN6O3S.C18H14ClFN4O/c31-23-9-6-20(7-10-23)8-11-24-27(35-37(28(24)38)29-33-25-12-15-32-18-26(25)34-29)22-13-16-36(17-14-22)30(39)40-19-21-4-2-1-3-5-21;29-21-12-9-19(10-13-21)11-14-23-26(33-35(27(23)36)28-31-24-7-1-2-8-25(24)32-28)20-5-4-16-34(18-20)39(37,38)22-6-3-15-30-17-22;1-10-13(8-11-6-7-12(19)9-14(11)20)17(25)24(23-10)18-21-15-4-2-3-5-16(15)22-18/h1-7,9-10,12,15,18,22,35H,8,11,13-14,16-17,19H2,(H,33,34);1-3,6-10,12-13,15,17,20,33H,4-5,11,14,16,18H2,(H,31,32);2-7,9,23H,8H2,1H3,(H,21,22)
InChIKeyLTYHUNCRPNZHFQ-UHFFFAOYSA-N
MW1444.01 g/mol
LogP12.54
Rot. Bonds17

About 2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 167585488) has the molecular formula C76H70ClF3N16O7S and a molecular weight of 1444.01 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID167585488
Molecular FormulaC76H70ClF3N16O7S
Molecular Weight1444.01 g/mol
Exact Mass1442.50
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(Cl)cc1F.O=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4ccncc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)cc2)c(C2CCCN(S(=O)(=O)c3cccnc3)C2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C30H29FN6O3.C28H27FN6O3S.C18H14ClFN4O/c31-23-9-6-20(7-10-23)8-11-24-27(35-37(28(24)38)29-33-25-12-15-32-18-26(25)34-29)22-13-16-36(17-14-22)30(39)40-19-21-4-2-1-3-5-21;29-21-12-9-19(10-13-21)11-14-23-26(33-35(27(23)36)28-31-24-7-1-2-8-25(24)32-28)20-5-4-16-34(18-20)39(37,38)22-6-3-15-30-17-22;1-10-13(8-11-6-7-12(19)9-14(11)20)17(25)24(23-10)18-21-15-4-2-3-5-16(15)22-18/h1-7,9-10,12,15,18,22,35H,8,11,13-14,16-17,19H2,(H,33,34);1-3,6-10,12-13,15,17,20,33H,4-5,11,14,16,18H2,(H,31,32);2-7,9,23H,8H2,1H3,(H,21,22)
InChIKeyLTYHUNCRPNZHFQ-UHFFFAOYSA-N
XLogP12.54
TPSA292.11 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001444.01
LogP ≤ 512.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-morpholin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;benzyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 167533613
4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 167543271
2-(1H-benzimidazol-2-yl)-5-(1-cyclopentylsulfonylpiperidin-4-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;5-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 167683968
5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 4-[2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 167630641
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-1H-pyrazol-3-one;benzyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate;2-hydroxypropan-2-yl 2-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate
CID 167670255
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one;benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 167673308
N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide;tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-methylpropyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 167679667

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 167585488) is 2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(Cl)cc1F.O=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4ccncc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.O=c1c(CCc2ccc(F)cc2)c(C2CCCN(S(=O)(=O)c3cccnc3)C2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is LTYHUNCRPNZHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O3.C28H27FN6O3S.C18H14ClFN4O/c31-23-9-6-20(7-10-23)8-11-24-27(35-37(28(24)38)29-33-25-12-15-32-18-26(25)34-29)22-13-16-36(17-14-22)30(39)40-19-21-4-2-1-3-5-21;29-21-12-9-19(10-13-21)11-14-23-26(33-35(27(23)36)28-31-24-7-1-2-8-25(24)32-28)20-5-4-16-34(18-20)39(37,38)22-6-3-15-30-17-22;1-10-13(8-11-6-7-12(19)9-14(11)20)17(25)24(23-10)18-21-15-4-2-3-5-16(15)22-18/h1-7,9-10,12,15,18,22,35H,8,11,13-14,16-17,19H2,(H,33,34);1-3,6-10,12-13,15,17,20,33H,4-5,11,14,16,18H2,(H,31,32);2-7,9,23H,8H2,1H3,(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 1444.01 g/mol, XLogP of 12.54, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyridin-3-ylsulfonylpiperidin-3-yl)-1H-pyrazol-3-one;benzyl 4-[4-[2-(4-fluorophenyl)ethyl]-2-(3H-imidazo[4,5-c]pyridin-2-yl)-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167585488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).