3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid

C20H19N3O5 — CID 3866380

IUPAC3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc([N+](=O)[O-])c(O)c2)nn1-c1ccc(C)cc1
InChIInChI=1S/C20H19N3O5/c1-3-4-16-18(20(25)26)19(13-7-10-15(23(27)28)17(24)11-13)21-22(16)14-8-5-12(2)6-9-14/h5-11,24H,3-4H2,1-2H3,(H,25,26)
InChIKeyWRQSHLDRQTVVOZ-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.11
Rot. Bonds6

About 3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid

3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid (PubChem CID 3866380) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
PubChem CID3866380
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc([N+](=O)[O-])c(O)c2)nn1-c1ccc(C)cc1
InChIInChI=1S/C20H19N3O5/c1-3-4-16-18(20(25)26)19(13-7-10-15(23(27)28)17(24)11-13)21-22(16)14-8-5-12(2)6-9-14/h5-11,24H,3-4H2,1-2H3,(H,25,26)
InChIKeyWRQSHLDRQTVVOZ-UHFFFAOYSA-N
XLogP4.11
TPSA118.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-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

3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3798978
1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3379091
1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3790283
1-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3768731
1-(3-chlorophenyl)-3-(4-nitrophenyl)-5-propylpyrazole-4-carboxylic acid
CID 101091516
1-(4-chlorophenyl)-3-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3796958
1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 3748516
1-(4-methoxyphenyl)-3-(4-phenylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3844950
1-(3-methylphenyl)-5-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid
CID 3795407
1-(4-bromophenyl)-3-(3,4-dichlorophenyl)-5-ethylpyrazole-4-carboxylic acid
CID 3287725
5-chloro-1-(4-methylphenyl)-3-propylpyrazole-4-carboxylic acid
CID 43328310
1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3816890

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid (CID 3866380) is 3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid is CCCc1c(C(=O)O)c(-c2ccc([N+](=O)[O-])c(O)c2)nn1-c1ccc(C)cc1.
What is the InChIKey of 3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid?
The InChIKey is WRQSHLDRQTVVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-3-4-16-18(20(25)26)19(13-7-10-15(23(27)28)17(24)11-13)21-22(16)14-8-5-12(2)6-9-14/h5-11,24H,3-4H2,1-2H3,(H,25,26).
What are the key properties of 3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid?
3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3866380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).