1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid

C16H18ClN3O3 — CID 59773332

IUPAC1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C(C)(C)C)c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C16H18ClN3O3/c1-9-12(15(22)23)19-20(16(2,3)4)13(9)18-14(21)10-7-5-6-8-11(10)17/h5-8H,1-4H3,(H,18,21)(H,22,23)
InChIKeyJWIDIVHCVFCOFW-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.55
Rot. Bonds3

About 1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid

1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid (PubChem CID 59773332) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid
PubChem CID59773332
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C(C)(C)C)c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C16H18ClN3O3/c1-9-12(15(22)23)19-20(16(2,3)4)13(9)18-14(21)10-7-5-6-8-11(10)17/h5-8H,1-4H3,(H,18,21)(H,22,23)
InChIKeyJWIDIVHCVFCOFW-UHFFFAOYSA-N
XLogP3.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-carbamoyl-5-[(2-chlorobenzoyl)amino]pyrazole-3-carboxylic acid
CID 68886230
4-bromo-5-[(2-chlorobenzoyl)amino]-1-pyridin-2-ylpyrazole-3-carboxylic acid
CID 69153621
5-[(2-chlorobenzoyl)amino]-1-methylpyrazole-3-carboxylic acid
CID 68759354
2-chloro-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 3741602
N-(2-amino-2-methylpropyl)-2-chlorobenzamide;hydrochloride
CID 119630194
2-chloro-N-(5-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 23792325
4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498506
2-chloro-N-(4,5-dimethyl-1,2,4-triazol-3-yl)benzamide
CID 75503905
5-[(2-chlorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid
CID 23630922
5-[4-[(2-chlorobenzoyl)amino]-2-(4-methylpiperazin-1-yl)sulfonylphenoxy]-1-ethyl-4-methylpyrazole-3-carboxylic acid
CID 83274009
N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-chloro-4-fluorobenzamide
CID 121030665
5-[4-[(2-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)sulfonylphenoxy]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 83276764

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid (CID 59773332) is 1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(C(C)(C)C)c1NC(=O)c1ccccc1Cl.
What is the InChIKey of 1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is JWIDIVHCVFCOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-9-12(15(22)23)19-20(16(2,3)4)13(9)18-14(21)10-7-5-6-8-11(10)17/h5-8H,1-4H3,(H,18,21)(H,22,23).
What are the key properties of 1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid?
1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 335.79 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(2-chlorobenzoyl)amino]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 59773332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).