3-methyl-N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-1H-pyrazole-5-carbohydrazide

C15H16N4O — CID 16478775

IUPAC5-methyl-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-1H-pyrazole-3-carboxamide
SMILESCC1=CC(=NN1)C(=O)N/N=C(\C)/C=C/C2=CC=CC=C2
InChIInChI=1S/C15H16N4O/c1-11(8-9-13-6-4-3-5-7-13)16-19-15(20)14-10-12(2)17-18-14/h3-10H,1-2H3,(H,17,18)(H,19,20)/b9-8+,16-11+
InChIKeyICQLTVIVNNNHDN-CEKJNPHKSA-N
MW268.31 g/mol
LogP2.50
Rot. Bonds4

About 3-methyl-N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-1H-pyrazole-5-carbohydrazide

3-methyl-N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-1H-pyrazole-5-carbohydrazide (PubChem CID 16478775) has the molecular formula C15H16N4O and a molecular weight of 268.31 g/mol. Its IUPAC name is 5-methyl-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-1H-pyrazole-5-carbohydrazide
PubChem CID16478775
Molecular FormulaC15H16N4O
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name5-methyl-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-1H-pyrazole-3-carboxamide
SMILESCC1=CC(=NN1)C(=O)N/N=C(\C)/C=C/C2=CC=CC=C2
InChIInChI=1S/C15H16N4O/c1-11(8-9-13-6-4-3-5-7-13)16-19-15(20)14-10-12(2)17-18-14/h3-10H,1-2H3,(H,17,18)(H,19,20)/b9-8+,16-11+
InChIKeyICQLTVIVNNNHDN-CEKJNPHKSA-N
XLogP2.50
TPSA70.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity385

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

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CID 6861947
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N-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 18870913
3-phenyl-1H-pyrazole-5-carbohydrazide
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4-amino-2,6-dimethyl-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-3-pyridazinone
CID 403912
N'-{[3-(tert-butyl)-1H-pyrazol-5-yl]carbonyl}benzenesulfonohydrazide
CID 2727218
5-methyl-N'-(3-nitrobenzoyl)-1H-pyrazole-3-carbohydrazide
CID 4028568
N'-benzoyl-1H-indazole-3-carbohydrazide
CID 4789701
5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6884814
5-cyclopropyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6888929

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-1H-pyrazole-5-carbohydrazide?
The IUPAC name of 3-methyl-N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-1H-pyrazole-5-carbohydrazide (CID 16478775) is 5-methyl-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 3-methyl-N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for 3-methyl-N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-1H-pyrazole-5-carbohydrazide is CC1=CC(=NN1)C(=O)N/N=C(\C)/C=C/C2=CC=CC=C2.
What is the InChIKey of 3-methyl-N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-1H-pyrazole-5-carbohydrazide?
The InChIKey is ICQLTVIVNNNHDN-CEKJNPHKSA-N. The full InChI is InChI=1S/C15H16N4O/c1-11(8-9-13-6-4-3-5-7-13)16-19-15(20)14-10-12(2)17-18-14/h3-10H,1-2H3,(H,17,18)(H,19,20)/b9-8+,16-11+.
What are the key properties of 3-methyl-N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-1H-pyrazole-5-carbohydrazide?
3-methyl-N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-1H-pyrazole-5-carbohydrazide has a molecular weight of 268.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 16478775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).