1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid

C12H11N3O4 — CID 840107

IUPAC1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid
SMILESCc1ccc(Cn2nc([N+](=O)[O-])cc2C(=O)O)cc1
InChIInChI=1S/C12H11N3O4/c1-8-2-4-9(5-3-8)7-14-10(12(16)17)6-11(13-14)15(18)19/h2-6H,7H2,1H3,(H,16,17)
InChIKeyBEWYIEFDAZKWCF-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.85
Rot. Bonds4

About 1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid

1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid (PubChem CID 840107) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid
PubChem CID840107
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid
SMILESCc1ccc(Cn2nc([N+](=O)[O-])cc2C(=O)O)cc1
InChIInChI=1S/C12H11N3O4/c1-8-2-4-9(5-3-8)7-14-10(12(16)17)6-11(13-14)15(18)19/h2-6H,7H2,1H3,(H,16,17)
InChIKeyBEWYIEFDAZKWCF-UHFFFAOYSA-N
XLogP1.85
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
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

1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid
CID 53396775
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 91871540
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate
CID 2988319
3-(5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297154
1-[[4-[(3,5-dicarboxypyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3,5-dicarboxylic acid
CID 141465546
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19337976
1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide
CID 22330338
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19338085
2-(5-methyl-3-nitropyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297259
methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1282948
4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid
CID 70896362
1-(4-benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid (CID 840107) is 1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid is Cc1ccc(Cn2nc([N+](=O)[O-])cc2C(=O)O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid?
The InChIKey is BEWYIEFDAZKWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-8-2-4-9(5-3-8)7-14-10(12(16)17)6-11(13-14)15(18)19/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid?
1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 840107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).