4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid

C17H16ClN5O3 — CID 19496420

IUPAC4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1cccc(Cn2cc(Cl)c(NC(=O)c3cnn(C)c3C(=O)O)n2)c1
InChIInChI=1S/C17H16ClN5O3/c1-10-4-3-5-11(6-10)8-23-9-13(18)15(21-23)20-16(24)12-7-19-22(2)14(12)17(25)26/h3-7,9H,8H2,1-2H3,(H,25,26)(H,20,21,24)
InChIKeyXNUKAHYVROLRSZ-UHFFFAOYSA-N
MW373.80 g/mol
LogP2.58
Rot. Bonds5

About 4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid

4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19496420) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID19496420
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1cccc(Cn2cc(Cl)c(NC(=O)c3cnn(C)c3C(=O)O)n2)c1
InChIInChI=1S/C17H16ClN5O3/c1-10-4-3-5-11(6-10)8-23-9-13(18)15(21-23)20-16(24)12-7-19-22(2)14(12)17(25)26/h3-7,9H,8H2,1-2H3,(H,25,26)(H,20,21,24)
InChIKeyXNUKAHYVROLRSZ-UHFFFAOYSA-N
XLogP2.58
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496264
4-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475917
N-(1-benzyl-4-chloropyrazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475114
N-(1-benzyl-4-chloropyrazol-3-yl)-2,5-dimethylbenzamide
CID 19400769
2-[4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504809
4-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496249
N-(1-benzyl-4-chloropyrazol-3-yl)-2-methylbenzamide
CID 19400825
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512471
N-[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 44824679
N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266540
4-[[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496247
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474899

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 19496420) is 4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid is Cc1cccc(Cn2cc(Cl)c(NC(=O)c3cnn(C)c3C(=O)O)n2)c1.
What is the InChIKey of 4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is XNUKAHYVROLRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c1-10-4-3-5-11(6-10)8-23-9-13(18)15(21-23)20-16(24)12-7-19-22(2)14(12)17(25)26/h3-7,9H,8H2,1-2H3,(H,25,26)(H,20,21,24).
What are the key properties of 4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 373.80 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19496420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).