5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid

C15H16N4O5 — CID 142699219

IUPAC5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid
SMILESCC(C)Cc1[nH]nc(C(=O)O)c1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O5/c1-8(2)6-11-12(13(15(21)22)18-17-11)16-14(20)9-4-3-5-10(7-9)19(23)24/h3-5,7-8H,6H2,1-2H3,(H,16,20)(H,17,18)(H,21,22)
InChIKeyXIIPSJQRCJLAST-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.47
Rot. Bonds6

About 5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid

5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid (PubChem CID 142699219) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid
PubChem CID142699219
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid
SMILESCC(C)Cc1[nH]nc(C(=O)O)c1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O5/c1-8(2)6-11-12(13(15(21)22)18-17-11)16-14(20)9-4-3-5-10(7-9)19(23)24/h3-5,7-8H,6H2,1-2H3,(H,16,20)(H,17,18)(H,21,22)
InChIKeyXIIPSJQRCJLAST-UHFFFAOYSA-N
XLogP2.47
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide
CID 135491145
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
3-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 3807378
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-[4-(hydroxymethyl)-2-pyridinyl]-3-nitrobenzamide
CID 82343569
2-[(3-nitrobenzoyl)amino]-N-propan-2-ylbenzamide
CID 4945339
N'-(2-bromopropanoyl)-3-nitrobenzohydrazide
CID 3797916

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid (CID 142699219) is 5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid is CC(C)Cc1[nH]nc(C(=O)O)c1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid?
The InChIKey is XIIPSJQRCJLAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-8(2)6-11-12(13(15(21)22)18-17-11)16-14(20)9-4-3-5-10(7-9)19(23)24/h3-5,7-8H,6H2,1-2H3,(H,16,20)(H,17,18)(H,21,22).
What are the key properties of 5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid?
5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid has a molecular weight of 332.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 142699219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).