5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one

C17H15N5O3 — CID 135727538

IUPAC5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESC/C(=N\c1ccccn1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C17H15N5O3/c1-11(19-15-5-3-4-10-18-15)16-12(2)20-21(17(16)23)13-6-8-14(9-7-13)22(24)25/h3-10,20H,1-2H3/b19-11+
InChIKeyCSFAAJQYOIJVRW-YBFXNURJSA-N
MW337.34 g/mol
LogP2.92
Rot. Bonds4

About 5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one

5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 135727538) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
PubChem CID135727538
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
SMILESC/C(=N\c1ccccn1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C17H15N5O3/c1-11(19-15-5-3-4-10-18-15)16-12(2)20-21(17(16)23)13-6-8-14(9-7-13)22(24)25/h3-10,20H,1-2H3/b19-11+
InChIKeyCSFAAJQYOIJVRW-YBFXNURJSA-N
XLogP2.92
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one (CID 135727538) is 5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one is C/C(=N\c1ccccn1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
The InChIKey is CSFAAJQYOIJVRW-YBFXNURJSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-11(19-15-5-3-4-10-18-15)16-12(2)20-21(17(16)23)13-6-8-14(9-7-13)22(24)25/h3-10,20H,1-2H3/b19-11+.
What are the key properties of 5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one?
5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 337.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(E)-C-methyl-N-pyridin-2-ylcarbonimidoyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135727538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).