N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide

C13H13ClN4O4 — CID 75519386

IUPACN-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide
SMILESCCCn1cc(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2O)cn1
InChIInChI=1S/C13H13ClN4O4/c1-2-3-17-7-8(6-15-17)13(20)16-10-4-9(14)5-11(12(10)19)18(21)22/h4-7,19H,2-3H2,1H3,(H,16,20)
InChIKeyBBWCTFHIWDCNAB-UHFFFAOYSA-N
MW324.72 g/mol
LogP2.81
Rot. Bonds5

About N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide

N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide (PubChem CID 75519386) has the molecular formula C13H13ClN4O4 and a molecular weight of 324.72 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide
PubChem CID75519386
Molecular FormulaC13H13ClN4O4
Molecular Weight324.72 g/mol
Exact Mass324.06
IUPAC NameN-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide
SMILESCCCn1cc(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2O)cn1
InChIInChI=1S/C13H13ClN4O4/c1-2-3-17-7-8(6-15-17)13(20)16-10-4-9(14)5-11(12(10)19)18(21)22/h4-7,19H,2-3H2,1H3,(H,16,20)
InChIKeyBBWCTFHIWDCNAB-UHFFFAOYSA-N
XLogP2.81
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide 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-[4-[(4-methyl-2-nitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471153
3-[4-[(4-methyl-3,5-dinitrophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471305
N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-4-carboxamide
CID 35295311
1-ethyl-N-(2-methoxy-4-nitrophenyl)pyrazole-4-carboxamide
CID 19281013
3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide
CID 82781184
2-(4-chlorophenyl)-2-[(1-propylpyrazole-4-carbonyl)amino]butanoic acid
CID 120977736
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500472
1-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide
CID 25299297
3-ethyl-3-[(1-propylpyrazole-4-carbonyl)amino]pentanoic acid
CID 120532589
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478348
N-(2,5-dichlorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1225788
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-1-propylpyrazole-4-carboxamide
CID 75519227

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide?
The IUPAC name of N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide (CID 75519386) is N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide is CCCn1cc(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2O)cn1.
What is the InChIKey of N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide?
The InChIKey is BBWCTFHIWDCNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O4/c1-2-3-17-7-8(6-15-17)13(20)16-10-4-9(14)5-11(12(10)19)18(21)22/h4-7,19H,2-3H2,1H3,(H,16,20).
What are the key properties of N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide?
N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide has a molecular weight of 324.72 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxy-3-nitrophenyl)-1-propylpyrazole-4-carboxamide is sourced from PubChem (CID 75519386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).