N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C18H16N4OS — CID 6866405

IUPACN-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1)=C\c1ccccc1
InChIInChI=1S/C18H16N4OS/c1-13(10-14-6-3-2-4-7-14)12-19-22-18(23)16-11-15(20-21-16)17-8-5-9-24-17/h2-12H,1H3,(H,20,21)(H,22,23)/b13-10+,19-12+
InChIKeyBAGCMQKEVVNKDU-STHKOIKCSA-N
MW336.42 g/mol
LogP3.96
Rot. Bonds5

About N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 6866405) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID6866405
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC NameN-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1)=C\c1ccccc1
InChIInChI=1S/C18H16N4OS/c1-13(10-14-6-3-2-4-7-14)12-19-22-18(23)16-11-15(20-21-16)17-8-5-9-24-17/h2-12H,1H3,(H,20,21)(H,22,23)/b13-10+,19-12+
InChIKeyBAGCMQKEVVNKDU-STHKOIKCSA-N
XLogP3.96
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(2-naphthyl)-N'-(2-thienylmethylene)-1H-pyrazole-5-carbohydrazide
CID 5342869
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-thiophen-2-ylmethylideneamino]propanamide
CID 5343075
3-(5-Chloro-2-thienyl)-N'-(2-thienylmethylene)-1H-pyrazole-5-carbohydrazide
CID 9556891
5-(2,5-Dimethyl-3-Thienyl)-1h-Pyrazole-3-Carboxamide
CID 78673871
3-tert-butyl-N'-[(3-methyl-2-thienyl)methylene]-1H-pyrazole-5-carbohydrazide
CID 5345393
5-methyl-N-[(E)-1-thiophen-2-ylethylideneamino]-1H-pyrazole-3-carboxamide
CID 5402503
N'-[(E)-2-thienylmethylidene]-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
CID 5720647
3-methyl-N'-[(E)-thiophen-2-ylmethylidene]-1H-pyrazole-5-carbohydrazide
CID 6866198
4-ethyl-N'-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methylene}-5-methyl-3-thiophenecarbohydrazide
CID 135521407
N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
CID 5392060
N'-[(3-methyl-2-thienyl)methylene]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carbohydrazide
CID 5400057
5-cyclopropyl-N'-[(1Z)-1-(thiophen-2-yl)ethylidene]-1H-pyrazole-3-carbohydrazide
CID 5421124

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 6866405) is N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is CC(/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1)=C\c1ccccc1.
What is the InChIKey of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is BAGCMQKEVVNKDU-STHKOIKCSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-13(10-14-6-3-2-4-7-14)12-19-22-18(23)16-11-15(20-21-16)17-8-5-9-24-17/h2-12H,1H3,(H,20,21)(H,22,23)/b13-10+,19-12+.
What are the key properties of N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6866405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).