3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide

C13H14BrN3OS — CID 91943023

IUPAC3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide
SMILESCN(CCn1cccn1)C(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C13H14BrN3OS/c1-16(7-8-17-6-2-5-15-17)13(18)4-3-12-9-11(14)10-19-12/h2-6,9-10H,7-8H2,1H3
InChIKeyIRTDLCDRXSVNII-UHFFFAOYSA-N
MW340.25 g/mol
LogP2.88
Rot. Bonds5

About 3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide

3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide (PubChem CID 91943023) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide
PubChem CID91943023
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide
SMILESCN(CCn1cccn1)C(=O)C=Cc1cc(Br)cs1
InChIInChI=1S/C13H14BrN3OS/c1-16(7-8-17-6-2-5-15-17)13(18)4-3-12-9-11(14)10-19-12/h2-6,9-10H,7-8H2,1H3
InChIKeyIRTDLCDRXSVNII-UHFFFAOYSA-N
XLogP2.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(1-pyrazol-1-ylpropan-2-yl)thiophene-2-carboxamide
CID 45818972
(4-Bromothiophen-2-yl)-pyrazol-1-ylmethanone
CID 2225157
1-[3-(2-thienyl)acryloyl]-1H-pyrazole
CID 5737048
n-(1-(1h-Pyrazol-1-yl)propan-2-yl)-3-bromothiophene-2-carboxamide
CID 45827174
1-Pyrazol-1-yl-3-thiophen-2-ylprop-2-en-1-one
CID 2933536
(4,5-Dibromothiophen-2-yl)-pyrazol-1-ylmethanone
CID 4767688
4,5-dibromo-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylthiophene-2-carboxamide
CID 4770087
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-1-methylpyrazole-4-carboxamide
CID 9475343
4-bromo-N-[1-(1-ethyl-1H-pyrazol-3-yl)ethyl]thiophene-2-carboxamide
CID 17024882
4-bromo-N-methyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]thiophene-2-carboxamide
CID 17025005
(5-bromothiophen-2-yl)(1H-pyrazol-1-yl)methanone
CID 17374707
N-[(5-bromothiophen-2-yl)methyl]-N,1-dimethylpyrazole-4-carboxamide
CID 18154672

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide?
The IUPAC name of 3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide (CID 91943023) is 3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide is CN(CCn1cccn1)C(=O)C=Cc1cc(Br)cs1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide?
The InChIKey is IRTDLCDRXSVNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-16(7-8-17-6-2-5-15-17)13(18)4-3-12-9-11(14)10-19-12/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide?
3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide has a molecular weight of 340.25 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 91943023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).