1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide

C13H12N4O3 — CID 64590411

IUPAC1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide
SMILESC=CCNC(=O)c1ccn(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O3/c1-2-8-14-13(18)10-7-9-16(15-10)11-5-3-4-6-12(11)17(19)20/h2-7,9H,1,8H2,(H,14,18)
InChIKeyAKSYLLUTWZRRLG-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.70
Rot. Bonds5

About 1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide

1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide (PubChem CID 64590411) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide
PubChem CID64590411
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide
SMILESC=CCNC(=O)c1ccn(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12N4O3/c1-2-8-14-13(18)10-7-9-16(15-10)11-5-3-4-6-12(11)17(19)20/h2-7,9H,1,8H2,(H,14,18)
InChIKeyAKSYLLUTWZRRLG-UHFFFAOYSA-N
XLogP1.70
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 64590610
1-phenyl-N-prop-2-enylpyrazole-3-carboxamide
CID 60756667
N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 111459399
1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19273956
N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 110002007
N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 166393655
4-nitro-N-prop-2-enylquinoline-2-carboxamide
CID 67636234
4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120689207
N-[1-(2-nitrophenyl)pyrazol-3-yl]acetamide
CID 14615576
4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120688303
1-ethyl-N-prop-2-enylpyrazole-3-carboxamide
CID 19262174
2-[1-(2-nitrophenyl)pyrazol-3-yl]ethanamine
CID 116818117

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide?
The IUPAC name of 1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide (CID 64590411) is 1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide is C=CCNC(=O)c1ccn(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide?
The InChIKey is AKSYLLUTWZRRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-2-8-14-13(18)10-7-9-16(15-10)11-5-3-4-6-12(11)17(19)20/h2-7,9H,1,8H2,(H,14,18).
What are the key properties of 1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide?
1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide has a molecular weight of 272.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide is sourced from PubChem (CID 64590411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).