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

C11H8ClN3O4 — CID 53396775

IUPAC1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])nn1Cc1cccc(Cl)c1
InChIInChI=1S/C11H8ClN3O4/c12-8-3-1-2-7(4-8)6-14-9(11(16)17)5-10(13-14)15(18)19/h1-5H,6H2,(H,16,17)
InChIKeyRZQVCOOEEMGVPC-UHFFFAOYSA-N
MW281.66 g/mol
LogP2.19
Rot. Bonds4

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

1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid (PubChem CID 53396775) has the molecular formula C11H8ClN3O4 and a molecular weight of 281.66 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid
PubChem CID53396775
Molecular FormulaC11H8ClN3O4
Molecular Weight281.66 g/mol
Exact Mass281.02
IUPAC Name1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])nn1Cc1cccc(Cl)c1
InChIInChI=1S/C11H8ClN3O4/c12-8-3-1-2-7(4-8)6-14-9(11(16)17)5-10(13-14)15(18)19/h1-5H,6H2,(H,16,17)
InChIKeyRZQVCOOEEMGVPC-UHFFFAOYSA-N
XLogP2.19
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 52.19
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-[(4-methylphenyl)methyl]-3-nitropyrazole-5-carboxylic acid
CID 840107
2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide
CID 22330338
1-[(4-chlorophenyl)methyl]-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 39937337
5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole
CID 66015100
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate
CID 2988319
5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid
CID 82589276
1-benzyl-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
CID 4070769
5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole
CID 66014301
methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1282948
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
3-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819609

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid (CID 53396775) is 1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])nn1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid?
The InChIKey is RZQVCOOEEMGVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4/c12-8-3-1-2-7(4-8)6-14-9(11(16)17)5-10(13-14)15(18)19/h1-5H,6H2,(H,16,17).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid?
1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid has a molecular weight of 281.66 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 53396775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).