2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one

C31H29FN4O5 — CID 155925584

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one
SMILESO=C(c1c(O)cc(O)cc1O)C1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C31H29FN4O5/c32-20-12-5-17(6-13-20)7-14-22-28(35-36(30(22)41)31-33-23-3-1-2-4-24(23)34-31)18-8-10-19(11-9-18)29(40)27-25(38)15-21(37)16-26(27)39/h1-6,12-13,15-16,18-19,35,37-39H,7-11,14H2,(H,33,34)
InChIKeyMIONJHAYMJLPON-UHFFFAOYSA-N
MW556.59 g/mol
LogP5.24
Rot. Bonds7

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one (PubChem CID 155925584) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one
PubChem CID155925584
Molecular FormulaC31H29FN4O5
Molecular Weight556.59 g/mol
Exact Mass556.21
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one
SMILESO=C(c1c(O)cc(O)cc1O)C1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C31H29FN4O5/c32-20-12-5-17(6-13-20)7-14-22-28(35-36(30(22)41)31-33-23-3-1-2-4-24(23)34-31)18-8-10-19(11-9-18)29(40)27-25(38)15-21(37)16-26(27)39/h1-6,12-13,15-16,18-19,35,37-39H,7-11,14H2,(H,33,34)
InChIKeyMIONJHAYMJLPON-UHFFFAOYSA-N
XLogP5.24
TPSA144.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1H-pyrazol-3-one
CID 146569118
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-[(2S,3S)-2-hydroxy-3-methylpentanoyl]piperidin-4-yl]-1H-pyrazol-3-one
CID 166041629
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-one
CID 155924954
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-methyl-1-[2-(pyridin-4-ylmethoxy)acetyl]piperidin-4-yl]-1H-pyrazol-3-one
CID 155925324
tert-butyl 6-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 163201709
5-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-4-[(3,4-difluorophenyl)methyl]-1H-pyrazol-3-one
CID 155924542
tert-butyl 4-[2-(5,6-difluoro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146569098
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 155925824
tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate
CID 146569157
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-morpholin-4-ylacetyl)pyrrolidin-2-yl]-1H-pyrazol-3-one
CID 167562597
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2-pyridin-4-ylacetyl)piperidin-3-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1H-pyrazol-3-one
CID 167596484
N-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyridine-3-sulfonamide
CID 146568881

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one (CID 155925584) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one is O=C(c1c(O)cc(O)cc1O)C1CCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one?
The InChIKey is MIONJHAYMJLPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5/c32-20-12-5-17(6-13-20)7-14-22-28(35-36(30(22)41)31-33-23-3-1-2-4-24(23)34-31)18-8-10-19(11-9-18)29(40)27-25(38)15-21(37)16-26(27)39/h1-6,12-13,15-16,18-19,35,37-39H,7-11,14H2,(H,33,34).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one has a molecular weight of 556.59 g/mol, XLogP of 5.24, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(2,4,6-trihydroxybenzoyl)cyclohexyl]-1H-pyrazol-3-one is sourced from PubChem (CID 155925584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).