3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile

C13H11N5O3 — CID 6903762

IUPAC3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=N/O)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N5O3/c14-5-2-6-17-9-11(8-15-19)13(16-17)10-3-1-4-12(7-10)18(20)21/h1,3-4,7-9,19H,2,6H2/b15-8+
InChIKeyGXVVDNXPDFUVIR-OVCLIPMQSA-N
MW285.26 g/mol
LogP2.18
Rot. Bonds5

About 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile

3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile (PubChem CID 6903762) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile
PubChem CID6903762
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=N/O)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N5O3/c14-5-2-6-17-9-11(8-15-19)13(16-17)10-3-1-4-12(7-10)18(20)21/h1,3-4,7-9,19H,2,6H2/b15-8+
InChIKeyGXVVDNXPDFUVIR-OVCLIPMQSA-N
XLogP2.18
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile (CID 6903762) is 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile is N#CCCn1cc(/C=N/O)c(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile?
The InChIKey is GXVVDNXPDFUVIR-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H11N5O3/c14-5-2-6-17-9-11(8-15-19)13(16-17)10-3-1-4-12(7-10)18(20)21/h1,3-4,7-9,19H,2,6H2/b15-8+.
What are the key properties of 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile?
3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile has a molecular weight of 285.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-hydroxyiminomethyl]-3-(3-nitrophenyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 6903762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).