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

C18H16N4OS — CID 6864525

IUPAC5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3)n[nH]2)s1
InChIInChI=1S/C18H16N4OS/c1-13-9-10-17(24-13)15-12-16(21-20-15)18(23)22-19-11-5-8-14-6-3-2-4-7-14/h2-12H,1H3,(H,20,21)(H,22,23)/b8-5+,19-11+
InChIKeyMTUYXGPNTGJRRQ-CEGJKDKLSA-N
MW336.42 g/mol
LogP3.88
Rot. Bonds5

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

5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide (PubChem CID 6864525) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
PubChem CID6864525
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3)n[nH]2)s1
InChIInChI=1S/C18H16N4OS/c1-13-9-10-17(24-13)15-12-16(21-20-15)18(23)22-19-11-5-8-14-6-3-2-4-7-14/h2-12H,1H3,(H,20,21)(H,22,23)/b8-5+,19-11+
InChIKeyMTUYXGPNTGJRRQ-CEGJKDKLSA-N
XLogP3.88
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 ≤ 53.88
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

N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 6891374
N-[(E)-(4-methylphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 6057925
5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6891681
N-[(4-hydroxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 687758
N-[(4-fluorophenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 686589
5-(5-methylthiophen-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
CID 6869532
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 5445597
N-[(Z)-(4-methoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 5392665
5-(5-methylthiophen-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5445595
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 6869533
5-(1-adamantyl)-N-[[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 124866632
N-[(4-ethoxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 1128578

Frequently Asked Questions

What is the IUPAC name of 5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide (CID 6864525) is 5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccccc3)n[nH]2)s1.
What is the InChIKey of 5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The InChIKey is MTUYXGPNTGJRRQ-CEGJKDKLSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-13-9-10-17(24-13)15-12-16(21-20-15)18(23)22-19-11-5-8-14-6-3-2-4-7-14/h2-12H,1H3,(H,20,21)(H,22,23)/b8-5+,19-11+.
What are the key properties of 5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide has a molecular weight of 336.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6864525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).