5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile

C13H11N5O3 — CID 71865856

IUPAC5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile
SMILESCCc1ccc(C(=O)n2ncc(C#N)c2N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O3/c1-2-8-3-4-9(5-11(8)18(20)21)13(19)17-12(15)10(6-14)7-16-17/h3-5,7H,2,15H2,1H3
InChIKeyJBXVVZWQDKTUQU-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.50
Rot. Bonds3

About 5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile

5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile (PubChem CID 71865856) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile
PubChem CID71865856
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile
SMILESCCc1ccc(C(=O)n2ncc(C#N)c2N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O3/c1-2-8-3-4-9(5-11(8)18(20)21)13(19)17-12(15)10(6-14)7-16-17/h3-5,7H,2,15H2,1H3
InChIKeyJBXVVZWQDKTUQU-UHFFFAOYSA-N
XLogP1.50
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-ethyl-3-nitrobenzamide
CID 57169483
5-amino-1-(1-methyl-2-oxopyridine-4-carbonyl)pyrazole-4-carbonitrile
CID 51100200
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
(3S)-4-(4-ethyl-3-nitrobenzoyl)morpholine-3-carbonitrile
CID 96996535
(4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403441
5-amino-1-[4-(cyclopropylmethoxy)benzoyl]pyrazole-4-carbonitrile
CID 51100209
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one
CID 82044523
N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
CID 146093218
5-amino-1-(1H-pyrrole-2-carbonyl)pyrazole-4-carbonitrile
CID 110470791
3-(5-amino-4-cyanopyrazol-1-yl)-3-oxopropanamide
CID 130778595
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile (CID 71865856) is 5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile is CCc1ccc(C(=O)n2ncc(C#N)c2N)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile?
The InChIKey is JBXVVZWQDKTUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-2-8-3-4-9(5-11(8)18(20)21)13(19)17-12(15)10(6-14)7-16-17/h3-5,7H,2,15H2,1H3.
What are the key properties of 5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile?
5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile has a molecular weight of 285.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-ethyl-3-nitrobenzoyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 71865856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).