4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid

C14H15N3O4 — CID 107345720

IUPAC4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)c(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)c(C)c1
InChIInChI=1S/C14H15N3O4/c1-8-4-9(2)11(10(3)5-8)6-16-7-12(17(20)21)13(15-16)14(18)19/h4-5,7H,6H2,1-3H3,(H,18,19)
InChIKeyNYTIENNQZARRBZ-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.46
Rot. Bonds4

About 4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid

4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 107345720) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID107345720
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)c(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)c(C)c1
InChIInChI=1S/C14H15N3O4/c1-8-4-9(2)11(10(3)5-8)6-16-7-12(17(20)21)13(15-16)14(18)19/h4-5,7H,6H2,1-3H3,(H,18,19)
InChIKeyNYTIENNQZARRBZ-UHFFFAOYSA-N
XLogP2.46
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.46
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'}

Analyze 4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345602
1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345519
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345741
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618862
1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618869
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107345681
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345631
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

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid (CID 107345720) is 4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid is Cc1cc(C)c(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)c(C)c1.
What is the InChIKey of 4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is NYTIENNQZARRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-8-4-9(2)11(10(3)5-8)6-16-7-12(17(20)21)13(15-16)14(18)19/h4-5,7H,6H2,1-3H3,(H,18,19).
What are the key properties of 4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid?
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 107345720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).