1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile

C16H12N6O2 — CID 168849981

IUPAC1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile
SMILESCn1nc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1Nc1ccccn1
InChIInChI=1S/C16H12N6O2/c1-21-16(19-14-4-2-3-9-18-14)13(10-17)15(20-21)11-5-7-12(8-6-11)22(23)24/h2-9H,1H3,(H,18,19)
InChIKeyKBYXNJUDGLXSSD-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.01
Rot. Bonds4

About 1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile

1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile (PubChem CID 168849981) has the molecular formula C16H12N6O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile
PubChem CID168849981
Molecular FormulaC16H12N6O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Name1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile
SMILESCn1nc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1Nc1ccccn1
InChIInChI=1S/C16H12N6O2/c1-21-16(19-14-4-2-3-9-18-14)13(10-17)15(20-21)11-5-7-12(8-6-11)22(23)24/h2-9H,1H3,(H,18,19)
InChIKeyKBYXNJUDGLXSSD-UHFFFAOYSA-N
XLogP3.01
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile (CID 168849981) is 1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile is Cn1nc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1Nc1ccccn1.
What is the InChIKey of 1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile?
The InChIKey is KBYXNJUDGLXSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O2/c1-21-16(19-14-4-2-3-9-18-14)13(10-17)15(20-21)11-5-7-12(8-6-11)22(23)24/h2-9H,1H3,(H,18,19).
What are the key properties of 1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile?
1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile has a molecular weight of 320.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-nitrophenyl)-5-(pyridin-2-ylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 168849981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).