(2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one

C19H17N5O — CID 135572105

IUPAC(2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one
SMILESCc1cc(/N=C/C(=N\Nc2ccccc2)C(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C19H17N5O/c1-14-12-18(24-21-14)20-13-17(19(25)15-8-4-2-5-9-15)23-22-16-10-6-3-7-11-16/h2-13,22H,1H3,(H,21,24)/b20-13+,23-17+
InChIKeyINCQIPPNTGKWPG-JVBZFUELSA-N
MW331.38 g/mol
LogP3.77
Rot. Bonds6

About (2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one

(2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one (PubChem CID 135572105) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is (2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one.

Molecular Properties

Compound Name(2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one
PubChem CID135572105
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name(2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one
SMILESCc1cc(/N=C/C(=N\Nc2ccccc2)C(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C19H17N5O/c1-14-12-18(24-21-14)20-13-17(19(25)15-8-4-2-5-9-15)23-22-16-10-6-3-7-11-16/h2-13,22H,1H3,(H,21,24)/b20-13+,23-17+
InChIKeyINCQIPPNTGKWPG-JVBZFUELSA-N
XLogP3.77
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 (2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one?
The IUPAC name of (2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one (CID 135572105) is (2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one.
What is the SMILES notation for (2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one?
The canonical SMILES for (2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one is Cc1cc(/N=C/C(=N\Nc2ccccc2)C(=O)c2ccccc2)n[nH]1.
What is the InChIKey of (2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one?
The InChIKey is INCQIPPNTGKWPG-JVBZFUELSA-N. The full InChI is InChI=1S/C19H17N5O/c1-14-12-18(24-21-14)20-13-17(19(25)15-8-4-2-5-9-15)23-22-16-10-6-3-7-11-16/h2-13,22H,1H3,(H,21,24)/b20-13+,23-17+.
What are the key properties of (2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one?
(2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one has a molecular weight of 331.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[(5-methyl-1H-pyrazol-3-yl)imino]-1-phenyl-2-(phenylhydrazinylidene)propan-1-one is sourced from PubChem (CID 135572105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).