4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide

C17H16BrN3OS — CID 2971380

IUPAC4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
SMILESCCc1sc(C(=O)Nc2cccc(Cn3cccn3)c2)cc1Br
InChIInChI=1S/C17H16BrN3OS/c1-2-15-14(18)10-16(23-15)17(22)20-13-6-3-5-12(9-13)11-21-8-4-7-19-21/h3-10H,2,11H2,1H3,(H,20,22)
InChIKeyKTGUKMSSEMIHPG-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.57
Rot. Bonds5

About 4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide

4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide (PubChem CID 2971380) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is 4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
PubChem CID2971380
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Name4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
SMILESCCc1sc(C(=O)Nc2cccc(Cn3cccn3)c2)cc1Br
InChIInChI=1S/C17H16BrN3OS/c1-2-15-14(18)10-16(23-15)17(22)20-13-6-3-5-12(9-13)11-21-8-4-7-19-21/h3-10H,2,11H2,1H3,(H,20,22)
InChIKeyKTGUKMSSEMIHPG-UHFFFAOYSA-N
XLogP4.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl[3-(2-thienyl)-1H-pyrazol-1-yl]methanone
CID 2814851
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CID 7308643
N-(4-{N-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)-5-methyl-2-thiophenecarboxamide
CID 23097164
5-(1-(2-(benzylamino)ethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 10246779
5-(1-benzyl-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 10470023
N-hydroxy-5-(1-phenethyl-1H-pyrazol-3-yl)thiophene-2-carboxamide
CID 11723098
N-hydroxy-5-(1-(3-phenylpropyl)-1H-pyrazol-3-yl)thiophene-2-carboxamide
CID 44418166
N-[3-(1H-pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245434
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2-thienyl)-1H-pyrazole-4-carboxamide
CID 2529484
N-hydroxy-5-(1-(2-(phenethylamino)ethyl)-1H-pyrazol-3-yl)thiophene-2-carboxamide
CID 44418137
4-(4-bromo-1-methylpyrazol-5-yl)-N-[4-(4-fluorophenyl)piperidin-4-yl]thiophene-2-carboxamide
CID 127049216
5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
CID 155517116

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide (CID 2971380) is 4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide is CCc1sc(C(=O)Nc2cccc(Cn3cccn3)c2)cc1Br.
What is the InChIKey of 4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is KTGUKMSSEMIHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS/c1-2-15-14(18)10-16(23-15)17(22)20-13-6-3-5-12(9-13)11-21-8-4-7-19-21/h3-10H,2,11H2,1H3,(H,20,22).
What are the key properties of 4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide?
4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 390.31 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2971380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).