(E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide

C17H14BrN3OS — CID 55969929

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C17H14BrN3OS/c18-16-8-6-15(23-16)7-9-17(22)20-14-4-2-13(3-5-14)12-21-11-1-10-19-21/h1-11H,12H2,(H,20,22)/b9-7+
InChIKeyCBAVNMHIMJQYCU-VQHVLOKHSA-N
MW388.29 g/mol
LogP4.41
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 55969929) has the molecular formula C17H14BrN3OS and a molecular weight of 388.29 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
PubChem CID55969929
Molecular FormulaC17H14BrN3OS
Molecular Weight388.29 g/mol
Exact Mass387.00
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)s1)Nc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C17H14BrN3OS/c18-16-8-6-15(23-16)7-9-17(22)20-14-4-2-13(3-5-14)12-21-11-1-10-19-21/h1-11H,12H2,(H,20,22)/b9-7+
InChIKeyCBAVNMHIMJQYCU-VQHVLOKHSA-N
XLogP4.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 129245252
3-(5-bromothiophen-2-yl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 76869924
2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47353024
1-amino-N-[4-(pyrazol-1-ylmethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119715469
5-chloro-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 60933639
5-hydroxy-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 79199425
4-oxo-4-[4-(pyrazol-1-ylmethyl)anilino]butanoic acid
CID 60933846
2-amino-2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]butanamide
CID 79804775
N-[4-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 47254879
(E)-3-(5-bromothiophen-2-yl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 26822894
(Z)-2,3-diphenyl-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
CID 1231817
1-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 47442545

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide (CID 55969929) is (E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(Br)s1)Nc1ccc(Cn2cccn2)cc1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is CBAVNMHIMJQYCU-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H14BrN3OS/c18-16-8-6-15(23-16)7-9-17(22)20-14-4-2-13(3-5-14)12-21-11-1-10-19-21/h1-11H,12H2,(H,20,22)/b9-7+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 388.29 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55969929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).