N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide

C18H12N4O3 — CID 38482435

IUPACN-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESC#Cc1cccc(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H12N4O3/c1-2-13-5-3-6-14(11-13)19-18(23)17-9-10-21(20-17)15-7-4-8-16(12-15)22(24)25/h1,3-12H,(H,19,23)
InChIKeyKGNBPNYHYQNYSL-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.01
Rot. Bonds4

About N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide

N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 38482435) has the molecular formula C18H12N4O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
PubChem CID38482435
Molecular FormulaC18H12N4O3
Molecular Weight332.32 g/mol
Exact Mass332.09
IUPAC NameN-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
SMILESC#Cc1cccc(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H12N4O3/c1-2-13-5-3-6-14(11-13)19-18(23)17-9-10-21(20-17)15-7-4-8-16(12-15)22(24)25/h1,3-12H,(H,19,23)
InChIKeyKGNBPNYHYQNYSL-UHFFFAOYSA-N
XLogP3.01
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.01
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)pyrazole-3-carboxamide
CID 46437483
N-(3-fluoro-4-methylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38417021
1-(3-nitrophenyl)-N-[3-(propylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 46485583
N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
N-[2-methyl-5-(propanoylamino)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 46467564
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55668470
3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073
N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55952742
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55667115
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119570628

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide (CID 38482435) is N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide is C#Cc1cccc(NC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is KGNBPNYHYQNYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3/c1-2-13-5-3-6-14(11-13)19-18(23)17-9-10-21(20-17)15-7-4-8-16(12-15)22(24)25/h1,3-12H,(H,19,23).
What are the key properties of N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide?
N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 332.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 38482435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).