N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide

C29H27ClN4O2 — CID 26456307

IUPACN-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H27ClN4O2/c30-24-13-11-22(12-14-24)27-26(20-34(32-27)25-9-5-2-6-10-25)29(36)33-17-15-23(16-18-33)28(35)31-19-21-7-3-1-4-8-21/h1-14,20,23H,15-19H2,(H,31,35)
InChIKeyMPXOLTVHWTUNNC-UHFFFAOYSA-N
MW499.01 g/mol
LogP5.36
Rot. Bonds6

About N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide

N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide (PubChem CID 26456307) has the molecular formula C29H27ClN4O2 and a molecular weight of 499.01 g/mol. Its IUPAC name is N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide
PubChem CID26456307
Molecular FormulaC29H27ClN4O2
Molecular Weight499.01 g/mol
Exact Mass498.18
IUPAC NameN-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H27ClN4O2/c30-24-13-11-22(12-14-24)27-26(20-34(32-27)25-9-5-2-6-10-25)29(36)33-17-15-23(16-18-33)28(35)31-19-21-7-3-1-4-8-21/h1-14,20,23H,15-19H2,(H,31,35)
InChIKeyMPXOLTVHWTUNNC-UHFFFAOYSA-N
XLogP5.36
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 27396099
N-[(4-chlorophenyl)methyl]-1-(2-fluorobenzoyl)piperidine-4-carboxamide
CID 17019078
N-[(4-chlorophenyl)methyl]-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 2920836
N-benzyl-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1356321
1-(cyclopropanecarbonyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 27864196
1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 60588958
N-[(4-chlorophenyl)methyl]-1-phenylpiperidine-4-carboxamide
CID 17152448
N-benzyl-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 1340356
N-benzyl-1-(3,5-dichlorobenzoyl)piperidine-4-carboxamide
CID 41305444
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52525608
(4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone
CID 4603079
benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 60604630

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide (CID 26456307) is N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide is O=C(NCc1ccccc1)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is MPXOLTVHWTUNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O2/c30-24-13-11-22(12-14-24)27-26(20-34(32-27)25-9-5-2-6-10-25)29(36)33-17-15-23(16-18-33)28(35)31-19-21-7-3-1-4-8-21/h1-14,20,23H,15-19H2,(H,31,35).
What are the key properties of N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide?
N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 499.01 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 26456307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).