3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide

C14H16BrN3OS — CID 76931706

IUPAC3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide
SMILESCc1[nH]ncc1CCCNC(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C14H16BrN3OS/c1-10-11(9-17-18-10)3-2-8-16-14(19)7-5-12-4-6-13(15)20-12/h4-7,9H,2-3,8H2,1H3,(H,16,19)(H,17,18)
InChIKeyXSPQLXGNPUGULJ-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.30
Rot. Bonds6

About 3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide

3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide (PubChem CID 76931706) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide
PubChem CID76931706
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide
SMILESCc1[nH]ncc1CCCNC(=O)C=Cc1ccc(Br)s1
InChIInChI=1S/C14H16BrN3OS/c1-10-11(9-17-18-10)3-2-8-16-14(19)7-5-12-4-6-13(15)20-12/h4-7,9H,2-3,8H2,1H3,(H,16,19)(H,17,18)
InChIKeyXSPQLXGNPUGULJ-UHFFFAOYSA-N
XLogP3.30
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 9442219
N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 76858426
2,5-dibromo-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 114372171
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(1H-pyrazol-5-yl)acetamide
CID 79004761
6-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-4-methylhexanoic acid
CID 77024820
3-(5-bromothiophen-2-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
CID 77021941
(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
CID 102914567
2-(3,5-dimethylpyrazol-1-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide
CID 62040075
2,4-dihydroxy-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 62039236
(E)-3-(5-bromothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 103716625
(E)-N-(2-bromoprop-2-enyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 47439352
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2H-triazole-4-carboxamide
CID 78924905

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide (CID 76931706) is 3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide is Cc1[nH]ncc1CCCNC(=O)C=Cc1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide?
The InChIKey is XSPQLXGNPUGULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-10-11(9-17-18-10)3-2-8-16-14(19)7-5-12-4-6-13(15)20-12/h4-7,9H,2-3,8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide?
3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide has a molecular weight of 354.27 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]prop-2-enamide is sourced from PubChem (CID 76931706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).