3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide

C12H12BrN3OS — CID 141406980

IUPAC3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCS)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C12H12BrN3OS/c13-9-3-1-8(2-4-9)10-7-11(16-15-10)12(17)14-5-6-18/h1-4,7,18H,5-6H2,(H,14,17)(H,15,16)
InChIKeyMIQRBAYKDDKIBC-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.50
Rot. Bonds4

About 3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide (PubChem CID 141406980) has the molecular formula C12H12BrN3OS and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide
PubChem CID141406980
Molecular FormulaC12H12BrN3OS
Molecular Weight326.22 g/mol
Exact Mass324.99
IUPAC Name3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCS)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C12H12BrN3OS/c13-9-3-1-8(2-4-9)10-7-11(16-15-10)12(17)14-5-6-18/h1-4,7,18H,5-6H2,(H,14,17)(H,15,16)
InChIKeyMIQRBAYKDDKIBC-UHFFFAOYSA-N
XLogP2.50
TPSA57.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 9247862
N-(4-bromophenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
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2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]ethylcarbamic acid
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CID 20918075
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CID 19282946
3-(4-bromophenyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
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N-(1,2-benzoxazol-3-ylmethyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide
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N-[3-[(5-bromofuran-2-carbonyl)amino]propyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 131990274
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CID 155931741

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide (CID 141406980) is 3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide is O=C(NCCS)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is MIQRBAYKDDKIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3OS/c13-9-3-1-8(2-4-9)10-7-11(16-15-10)12(17)14-5-6-18/h1-4,7,18H,5-6H2,(H,14,17)(H,15,16).
What are the key properties of 3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 326.22 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 141406980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).