N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide

C21H27ClN4O2 — CID 47995274

IUPACN-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H27ClN4O2/c1-21(2,3)20(28)25-12-4-5-16(14-25)19(27)24-18-10-11-23-26(18)13-15-6-8-17(22)9-7-15/h6-11,16H,4-5,12-14H2,1-3H3,(H,24,27)
InChIKeyQVBCZIANIJESLL-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.81
Rot. Bonds4

About N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide

N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide (PubChem CID 47995274) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
PubChem CID47995274
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC NameN-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H27ClN4O2/c1-21(2,3)20(28)25-12-4-5-16(14-25)19(27)24-18-10-11-23-26(18)13-15-6-8-17(22)9-7-15/h6-11,16H,4-5,12-14H2,1-3H3,(H,24,27)
InChIKeyQVBCZIANIJESLL-UHFFFAOYSA-N
XLogP3.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 39991255
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 47990926
(3R)-N-(2-chlorophenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 94857586
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 46568216
N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 46451461
1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102887
(3R)-N-(3-chloro-4-methylphenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 94857626
(3S)-N-(3-chlorophenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 94857593
3-N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 112799172
1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122090594
N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]cyclobutanecarboxamide
CID 38996984
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 18193306

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide (CID 47995274) is N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide is CC(C)(C)C(=O)N1CCCC(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide?
The InChIKey is QVBCZIANIJESLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-21(2,3)20(28)25-12-4-5-16(14-25)19(27)24-18-10-11-23-26(18)13-15-6-8-17(22)9-7-15/h6-11,16H,4-5,12-14H2,1-3H3,(H,24,27).
What are the key properties of N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide?
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide is sourced from PubChem (CID 47995274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).