4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid

C12H11N3O4 — CID 107345520

IUPAC4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid
SMILESCC(c1ccccc1)n1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C12H11N3O4/c1-8(9-5-3-2-4-6-9)14-7-10(15(18)19)11(13-14)12(16)17/h2-8H,1H3,(H,16,17)
InChIKeyNEAILZMXJDNIML-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.10
Rot. Bonds4

About 4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid

4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid (PubChem CID 107345520) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid
PubChem CID107345520
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid
SMILESCC(c1ccccc1)n1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C12H11N3O4/c1-8(9-5-3-2-4-6-9)14-7-10(15(18)19)11(13-14)12(16)17/h2-8H,1H3,(H,16,17)
InChIKeyNEAILZMXJDNIML-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
(2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid
CID 124744662
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19528180
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653
1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347122
4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
CID 107345617
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
1-(4-nitro-1-phenylpyrazol-3-yl)ethanone
CID 58234886
1-(2-cyano-3-methylsulfanylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347024
1-[(3-methyl-5-propan-2-ylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618869
1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid
CID 107345508

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid (CID 107345520) is 4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid is CC(c1ccccc1)n1cc([N+](=O)[O-])c(C(=O)O)n1.
What is the InChIKey of 4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid?
The InChIKey is NEAILZMXJDNIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-8(9-5-3-2-4-6-9)14-7-10(15(18)19)11(13-14)12(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of 4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid?
4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(1-phenylethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107345520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).