1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid

C13H13N3O4 — CID 107345602

IUPAC1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESCc1ccc(C)c(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)c1
InChIInChI=1S/C13H13N3O4/c1-8-3-4-9(2)10(5-8)6-15-7-11(16(19)20)12(14-15)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyFFJRLYRQWVVOSH-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.15
Rot. Bonds4

About 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid

1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345602) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
PubChem CID107345602
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESCc1ccc(C)c(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)c1
InChIInChI=1S/C13H13N3O4/c1-8-3-4-9(2)10(5-8)6-15-7-11(16(19)20)12(14-15)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyFFJRLYRQWVVOSH-UHFFFAOYSA-N
XLogP2.15
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.15
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

4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345741
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345631
1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345519
1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345696
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61481801
4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107345681
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618862
1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345636
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345566
1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345726

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid (CID 107345602) is 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid is Cc1ccc(C)c(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The InChIKey is FFJRLYRQWVVOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8-3-4-9(2)10(5-8)6-15-7-11(16(19)20)12(14-15)13(17)18/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).