benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C31H29ClFN5O3 — CID 155925714

IUPACbenzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4c(Cl)cccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C31H29ClFN5O3/c32-25-7-4-8-26-28(25)35-30(34-26)38-29(39)24(14-11-20-9-12-23(33)13-10-20)27(36-38)22-15-17-37(18-16-22)31(40)41-19-21-5-2-1-3-6-21/h1-10,12-13,22,36H,11,14-19H2,(H,34,35)
InChIKeyHROSCTCZSIKFPL-UHFFFAOYSA-N
MW574.06 g/mol
LogP6.14
Rot. Bonds7

About benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]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 (PubChem CID 155925714) has the molecular formula C31H29ClFN5O3 and a molecular weight of 574.06 g/mol. Its IUPAC name is benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID155925714
Molecular FormulaC31H29ClFN5O3
Molecular Weight574.06 g/mol
Exact Mass573.19
IUPAC Namebenzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4c(Cl)cccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
InChIInChI=1S/C31H29ClFN5O3/c32-25-7-4-8-26-28(25)35-30(34-26)38-29(39)24(14-11-20-9-12-23(33)13-10-20)27(36-38)22-15-17-37(18-16-22)31(40)41-19-21-5-2-1-3-6-21/h1-10,12-13,22,36H,11,14-19H2,(H,34,35)
InChIKeyHROSCTCZSIKFPL-UHFFFAOYSA-N
XLogP6.14
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-[1-(5-chloro-1H-benzimidazol-2-yl)-3-cyclopropyl-5-hydroxy-pyrazol-4-yl]ethyl]-1-piperidyl]-(4-fluorophenyl)methanone
CID 146485776
tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146569095
tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146569104
benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 146569134
5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
CID 146569152
benzyl 3-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146569199
methyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 155924468
benzyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate
CID 155924534
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 155924692
benzyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 155925079
benzyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]piperidine-1-carboxylate
CID 155925596
benzyl 4-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]piperidine-1-carboxylate
CID 155925828

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 155925714) is benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4c(Cl)cccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.
What is the InChIKey of benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is HROSCTCZSIKFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O3/c32-25-7-4-8-26-28(25)35-30(34-26)38-29(39)24(14-11-20-9-12-23(33)13-10-20)27(36-38)22-15-17-37(18-16-22)31(40)41-19-21-5-2-1-3-6-21/h1-10,12-13,22,36H,11,14-19H2,(H,34,35).
What are the key properties of benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]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 has a molecular weight of 574.06 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155925714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).