1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid

C19H16ClN3O4 — CID 3790283

IUPAC1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O4/c1-2-4-16-17(19(24)25)18(12-5-3-6-15(11-12)23(26)27)21-22(16)14-9-7-13(20)8-10-14/h3,5-11H,2,4H2,1H3,(H,24,25)
InChIKeyVDCRYUYVQFQXBY-UHFFFAOYSA-N
MW385.81 g/mol
LogP4.75
Rot. Bonds6

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

1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid (PubChem CID 3790283) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid
PubChem CID3790283
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC Name1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O4/c1-2-4-16-17(19(24)25)18(12-5-3-6-15(11-12)23(26)27)21-22(16)14-9-7-13(20)8-10-14/h3,5-11H,2,4H2,1H3,(H,24,25)
InChIKeyVDCRYUYVQFQXBY-UHFFFAOYSA-N
XLogP4.75
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 54.75
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

1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 3748516
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
3-(3-hydroxy-4-nitrophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3866380
3-(3,4-dichlorophenyl)-1-(4-methylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3798978
1-(3-chlorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3768731
1-(4-methoxyphenyl)-3-(4-phenylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3844950
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
3-(3,5-dichlorophenyl)-5-ethyl-1-phenylpyrazole-4-carboxylic acid
CID 3846496
3-(4-fluorophenyl)-1-phenyl-5-propylpyrazole-4-carboxylic acid
CID 3796959
1-(3-methylphenyl)-5-propyl-3-pyridin-3-ylpyrazole-4-carboxylic acid
CID 3795407
1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid
CID 3273995

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid (CID 3790283) is 1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid is CCCc1c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid?
The InChIKey is VDCRYUYVQFQXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-2-4-16-17(19(24)25)18(12-5-3-6-15(11-12)23(26)27)21-22(16)14-9-7-13(20)8-10-14/h3,5-11H,2,4H2,1H3,(H,24,25).
What are the key properties of 1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid?
1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid has a molecular weight of 385.81 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3790283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).