1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C18H21ClN4O3 — CID 122102887

IUPAC1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H21ClN4O3/c1-12-8-14(17(24)25)11-22(9-12)18(26)21-16-6-7-20-23(16)10-13-2-4-15(19)5-3-13/h2-7,12,14H,8-11H2,1H3,(H,21,26)(H,24,25)
InChIKeyKLPLVDPEPNMKOS-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.16
Rot. Bonds4

About 1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102887) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102887
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H21ClN4O3/c1-12-8-14(17(24)25)11-22(9-12)18(26)21-16-6-7-20-23(16)10-13-2-4-15(19)5-3-13/h2-7,12,14H,8-11H2,1H3,(H,21,26)(H,24,25)
InChIKeyKLPLVDPEPNMKOS-UHFFFAOYSA-N
XLogP3.16
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122090594
1-[[2-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122090658
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518
ethyl (3S)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 39991255
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 47995274
1-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102019
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
3-amino-N-(2-benzylpyrazol-3-yl)pyrrolidine-1-carboxamide;hydrochloride
CID 154903028
1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101967
1-[[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122090605
5-methyl-1-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123107
1-[(3-chloro-2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101876

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102887) is 1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is KLPLVDPEPNMKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-12-8-14(17(24)25)11-22(9-12)18(26)21-16-6-7-20-23(16)10-13-2-4-15(19)5-3-13/h2-7,12,14H,8-11H2,1H3,(H,21,26)(H,24,25).
What are the key properties of 1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 376.84 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).