5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide

C16H16N6O2 — CID 135444053

IUPAC5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)n[nH]1
InChIInChI=1S/C16H16N6O2/c1-10-8-14(19-18-10)15(23)20-17-9-13-11(2)21-22(16(13)24)12-6-4-3-5-7-12/h3-9,21H,1-2H3,(H,18,19)(H,20,23)/b17-9+
InChIKeyAQHGKOVHWKQVIE-RQZCQDPDSA-N
MW324.34 g/mol
LogP1.27
Rot. Bonds4

About 5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide

5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135444053) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135444053
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)n[nH]1
InChIInChI=1S/C16H16N6O2/c1-10-8-14(19-18-10)15(23)20-17-9-13-11(2)21-22(16(13)24)12-6-4-3-5-7-12/h3-9,21H,1-2H3,(H,18,19)(H,20,23)/b17-9+
InChIKeyAQHGKOVHWKQVIE-RQZCQDPDSA-N
XLogP1.27
TPSA107.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135444053) is 5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)n[nH]1.
What is the InChIKey of 5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is AQHGKOVHWKQVIE-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-10-8-14(19-18-10)15(23)20-17-9-13-11(2)21-22(16(13)24)12-6-4-3-5-7-12/h3-9,21H,1-2H3,(H,18,19)(H,20,23)/b17-9+.
What are the key properties of 5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135444053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).