4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid

C16H14ClN5O3 — CID 167896020

IUPAC4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CNC(=O)c2cnn(-c3ccccc3)c2Cl)c1C(=O)O
InChIInChI=1S/C16H14ClN5O3/c1-21-13(16(24)25)10(8-19-21)7-18-15(23)12-9-20-22(14(12)17)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,18,23)(H,24,25)
InChIKeyLGRZMXLAURMBKS-UHFFFAOYSA-N
MW359.77 g/mol
LogP1.89
Rot. Bonds5

About 4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid

4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 167896020) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is 4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID167896020
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CNC(=O)c2cnn(-c3ccccc3)c2Cl)c1C(=O)O
InChIInChI=1S/C16H14ClN5O3/c1-21-13(16(24)25)10(8-19-21)7-18-15(23)12-9-20-22(14(12)17)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,18,23)(H,24,25)
InChIKeyLGRZMXLAURMBKS-UHFFFAOYSA-N
XLogP1.89
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2-benzyl-3-phenylpropanoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166396192
4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166396251
4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167919345
4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166369316
4-[[[4-(difluoromethyl)-2-phenyl-1,3-thiazole-5-carbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167812674
5-chloro-1-methyl-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 68674787
1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid
CID 167951103
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19475829
1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrazole-5-carboxylic acid
CID 19623851
1-methyl-4-[[[4-(6-methylpyridazin-3-yl)benzoyl]amino]methyl]pyrazole-5-carboxylic acid
CID 167822125
5-methyl-1-phenyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 46139091
5-amino-N-benzyl-1-methylpyrazole-4-carboxamide
CID 13174826

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid (CID 167896020) is 4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(CNC(=O)c2cnn(-c3ccccc3)c2Cl)c1C(=O)O.
What is the InChIKey of 4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is LGRZMXLAURMBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-21-13(16(24)25)10(8-19-21)7-18-15(23)12-9-20-22(14(12)17)11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,18,23)(H,24,25).
What are the key properties of 4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid?
4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 359.77 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 167896020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).