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

C17H13BrN4OS — CID 6890728

IUPACN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/C(Br)=C/c1ccccc1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C17H13BrN4OS/c18-13(9-12-5-2-1-3-6-12)11-19-22-17(23)15-10-14(20-21-15)16-7-4-8-24-16/h1-11H,(H,20,21)(H,22,23)/b13-9-,19-11+
InChIKeyZPKSUKMERKLIJI-FKDPSPLQSA-N
MW401.29 g/mol
LogP4.29
Rot. Bonds5

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

N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 6890728) has the molecular formula C17H13BrN4OS and a molecular weight of 401.29 g/mol. Its IUPAC name is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID6890728
Molecular FormulaC17H13BrN4OS
Molecular Weight401.29 g/mol
Exact Mass400.00
IUPAC NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/C(Br)=C/c1ccccc1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C17H13BrN4OS/c18-13(9-12-5-2-1-3-6-12)11-19-22-17(23)15-10-14(20-21-15)16-7-4-8-24-16/h1-11H,(H,20,21)(H,22,23)/b13-9-,19-11+
InChIKeyZPKSUKMERKLIJI-FKDPSPLQSA-N
XLogP4.29
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.29
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-[(3-hydroxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2048137
4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 761739
N-[(E)-pyridin-2-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 6888654
N-[(Z)-pyridin-2-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5402476
N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2321358
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 6900035
N-(naphthalen-1-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 696745
N-[(4-methylsulfanylphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 761333
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5402665
N-[(Z)-naphthalen-1-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5395131
N-(1-phenylethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 4024773

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 6890728) is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is O=C(N/N=C/C(Br)=C/c1ccccc1)c1cc(-c2cccs2)[nH]n1.
What is the InChIKey of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is ZPKSUKMERKLIJI-FKDPSPLQSA-N. The full InChI is InChI=1S/C17H13BrN4OS/c18-13(9-12-5-2-1-3-6-12)11-19-22-17(23)15-10-14(20-21-15)16-7-4-8-24-16/h1-11H,(H,20,21)(H,22,23)/b13-9-,19-11+.
What are the key properties of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 401.29 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6890728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).