3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide

C15H15BrN4O — CID 166193049

IUPAC3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide
SMILESCC(CC#N)N(C)C(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C15H15BrN4O/c1-10(7-8-17)20(2)15(21)14-9-13(18-19-14)11-3-5-12(16)6-4-11/h3-6,9-10H,7H2,1-2H3,(H,18,19)
InChIKeyMQKUYDHPDYBJRN-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.21
Rot. Bonds4

About 3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 166193049) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID166193049
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide
SMILESCC(CC#N)N(C)C(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C15H15BrN4O/c1-10(7-8-17)20(2)15(21)14-9-13(18-19-14)11-3-5-12(16)6-4-11/h3-6,9-10H,7H2,1-2H3,(H,18,19)
InChIKeyMQKUYDHPDYBJRN-UHFFFAOYSA-N
XLogP3.21
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide
CID 86936191
N-(1-aminopropan-2-yl)-3-(4-fluorophenyl)-N-methyl-1H-pyrazole-5-carboxamide;hydrochloride
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3-(4-bromophenyl)-N-ethyl-N-phenyl-1H-pyrazole-5-carboxamide
CID 39584379
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
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propyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 35607819
6-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-methyl-2-oxo-1H-quinoline-4-carboxamide
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3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide
CID 141406980
4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 81005730
[2-(butan-2-ylamino)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818452
N-[1-(furan-2-yl)ethyl]-N-methyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 78853229
N-(2-bromo-5-fluorophenyl)-N'-(1-cyanopropan-2-yl)-N'-methyloxamide
CID 119044037
3-(4-bromophenyl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 86937596

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide (CID 166193049) is 3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide is CC(CC#N)N(C)C(=O)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is MQKUYDHPDYBJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O/c1-10(7-8-17)20(2)15(21)14-9-13(18-19-14)11-3-5-12(16)6-4-11/h3-6,9-10H,7H2,1-2H3,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 347.22 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(1-cyanopropan-2-yl)-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166193049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).