1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid

C14H15N3O4 — CID 43145864

IUPAC1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H15N3O4/c1-9(2)7-16-8-12(14(18)19)13(15-16)10-3-5-11(6-4-10)17(20)21/h3-6,8-9H,7H2,1-2H3,(H,18,19)
InChIKeyXHZZZOSDAWRWMS-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.81
Rot. Bonds5

About 1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid

1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 43145864) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID43145864
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H15N3O4/c1-9(2)7-16-8-12(14(18)19)13(15-16)10-3-5-11(6-4-10)17(20)21/h3-6,8-9H,7H2,1-2H3,(H,18,19)
InChIKeyXHZZZOSDAWRWMS-UHFFFAOYSA-N
XLogP2.81
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.81
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

3-(3,4-difluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 43328623
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 63991922
3-(2,5-dimethylphenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 43328624
3-phenyl-1-propylpyrazole-4-carboxylic acid
CID 61266498
3-(4-fluorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 61266506
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate
CID 20848753
4-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229999
3-[4-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carboxylic acid
CID 61266470
1-propyl-3-(4-propylphenyl)pyrazole-4-carboxylic acid
CID 61266693
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
cis-(1S,3R)-3-[[1-methyl-3-(4-nitrophenyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677078

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid (CID 43145864) is 1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid is CC(C)Cn1cc(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is XHZZZOSDAWRWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9(2)7-16-8-12(14(18)19)13(15-16)10-3-5-11(6-4-10)17(20)21/h3-6,8-9H,7H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid?
1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43145864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).