N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide

C12H12N4O3 — CID 54867729

IUPACN-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cn[nH]c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O3/c1-8(15-12(17)10-6-13-14-7-10)9-3-2-4-11(5-9)16(18)19/h2-8H,1H3,(H,13,14)(H,15,17)
InChIKeyNUVBAOLZOSTOAT-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.81
Rot. Bonds4

About N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide

N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 54867729) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
PubChem CID54867729
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cn[nH]c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O3/c1-8(15-12(17)10-6-13-14-7-10)9-3-2-4-11(5-9)16(18)19/h2-8H,1H3,(H,13,14)(H,15,17)
InChIKeyNUVBAOLZOSTOAT-UHFFFAOYSA-N
XLogP1.81
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856378
4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545
5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide
CID 47267855
3,5-dichloro-4-methoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55924817
6-chloro-N-[1-(3-nitrophenyl)ethyl]pyrazine-2-carboxamide
CID 103187129
2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211222
2-(3-nitrophenyl)-N-(1H-pyrazol-4-yl)propanamide
CID 106592132
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
2-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062698
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide (CID 54867729) is N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide is CC(NC(=O)c1cn[nH]c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is NUVBAOLZOSTOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8(15-12(17)10-6-13-14-7-10)9-3-2-4-11(5-9)16(18)19/h2-8H,1H3,(H,13,14)(H,15,17).
What are the key properties of N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide?
N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 260.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 54867729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).