1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide

C12H13BrN4O — CID 64780985

IUPAC1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2cc(Br)ccc2CN)n1
InChIInChI=1S/C12H13BrN4O/c1-15-12(18)10-4-5-17(16-10)11-6-9(13)3-2-8(11)7-14/h2-6H,7,14H2,1H3,(H,15,18)
InChIKeyDFMGFKUGHNIISK-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.45
Rot. Bonds3

About 1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide

1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide (PubChem CID 64780985) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide
PubChem CID64780985
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2cc(Br)ccc2CN)n1
InChIInChI=1S/C12H13BrN4O/c1-15-12(18)10-4-5-17(16-10)11-6-9(13)3-2-8(11)7-14/h2-6H,7,14H2,1H3,(H,15,18)
InChIKeyDFMGFKUGHNIISK-UHFFFAOYSA-N
XLogP1.45
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)-5-methoxyphenyl]-N-methylpyrazole-3-carboxamide
CID 81299001
1-(2-amino-4-bromophenyl)-N-methylpyrazole-3-carboxamide
CID 64782639
1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 107275116
1-[2-(aminomethyl)-4-fluorophenyl]-N-methylpyrazole-3-carboxamide
CID 64781708
1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide
CID 82953548
1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 114879828
1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 64781324
1-(2-amino-4-methylphenyl)-N-methylpyrazole-3-carboxamide
CID 64782075
1-(2-amino-5-bromophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 65342316
1-[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-N-methylpyrazole-3-carboxamide
CID 64780365
3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid
CID 64783070
1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide
CID 64780776

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide (CID 64780985) is 1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2cc(Br)ccc2CN)n1.
What is the InChIKey of 1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is DFMGFKUGHNIISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-15-12(18)10-4-5-17(16-10)11-6-9(13)3-2-8(11)7-14/h2-6H,7,14H2,1H3,(H,15,18).
What are the key properties of 1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide?
1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 309.17 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 64780985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).