2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid

C18H12ClN5O3 — CID 110171218

IUPAC2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESN#Cc1cn(Cc2ccccc2Cl)nc1NC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C18H12ClN5O3/c19-14-6-2-1-4-11(14)9-24-10-12(8-20)16(23-24)22-17(25)15-13(18(26)27)5-3-7-21-15/h1-7,10H,9H2,(H,26,27)(H,22,23,25)
InChIKeyKPSOWOSRNHEHMO-UHFFFAOYSA-N
MW381.78 g/mol
LogP2.80
Rot. Bonds5

About 2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid

2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 110171218) has the molecular formula C18H12ClN5O3 and a molecular weight of 381.78 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID110171218
Molecular FormulaC18H12ClN5O3
Molecular Weight381.78 g/mol
Exact Mass381.06
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESN#Cc1cn(Cc2ccccc2Cl)nc1NC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C18H12ClN5O3/c19-14-6-2-1-4-11(14)9-24-10-12(8-20)16(23-24)22-17(25)15-13(18(26)27)5-3-7-21-15/h1-7,10H,9H2,(H,26,27)(H,22,23,25)
InChIKeyKPSOWOSRNHEHMO-UHFFFAOYSA-N
XLogP2.80
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19287025
2-[(5-chloro-2-cyanophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 63614768
4-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286996
3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 53370702
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 19287185
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
CID 135803627
2-[4-[[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504633
2-[[2-(methylaminomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 63615270
2-[(5-bromo-2-cyanophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 107797195
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19287808
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
2-(cyanomethylcarbamoyl)pyridine-3-carboxylic acid
CID 57302140

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid (CID 110171218) is 2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid is N#Cc1cn(Cc2ccccc2Cl)nc1NC(=O)c1ncccc1C(=O)O.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is KPSOWOSRNHEHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O3/c19-14-6-2-1-4-11(14)9-24-10-12(8-20)16(23-24)22-17(25)15-13(18(26)27)5-3-7-21-15/h1-7,10H,9H2,(H,26,27)(H,22,23,25).
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid?
2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 381.78 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]-4-cyanopyrazol-3-yl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110171218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).