1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide

C12H13BrN4O — CID 107275116

IUPAC1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(CN)c(Br)c2)n1
InChIInChI=1S/C12H13BrN4O/c1-15-12(18)11-4-5-17(16-11)9-3-2-8(7-14)10(13)6-9/h2-6H,7,14H2,1H3,(H,15,18)
InChIKeyFZDHUSMWSAIVGS-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.45
Rot. Bonds3

About 1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide

1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide (PubChem CID 107275116) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
PubChem CID107275116
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(CN)c(Br)c2)n1
InChIInChI=1S/C12H13BrN4O/c1-15-12(18)11-4-5-17(16-11)9-3-2-8(7-14)10(13)6-9/h2-6H,7,14H2,1H3,(H,15,18)
InChIKeyFZDHUSMWSAIVGS-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-[4-(aminomethyl)-3-bromophenyl]pyrazole-3-carboxamide
CID 107275115
1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 64781324
1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 64780985
1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide
CID 107278233
1-[4-(2-aminopropyl)-3-methylphenyl]-N-methylpyrazole-3-carboxamide
CID 64780236
1-[2-(aminomethyl)-5-methoxyphenyl]-N-methylpyrazole-3-carboxamide
CID 81299001
1-[2-(aminomethyl)-4-fluorophenyl]-N-methylpyrazole-3-carboxamide
CID 64781708
1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 114879828
1-(4-amino-3-propoxyphenyl)-N-methylpyrazole-3-carboxamide
CID 64782821
1-[3-(1-aminoethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 79170438
1-(2-amino-4-bromophenyl)-N-methylpyrazole-3-carboxamide
CID 64782639
1-[3-(aminomethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-N-methylpyrazole-3-carboxamide
CID 64780365

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide (CID 107275116) is 1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2ccc(CN)c(Br)c2)n1.
What is the InChIKey of 1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is FZDHUSMWSAIVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-15-12(18)11-4-5-17(16-11)9-3-2-8(7-14)10(13)6-9/h2-6H,7,14H2,1H3,(H,15,18).
What are the key properties of 1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide?
1-[4-(aminomethyl)-3-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-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 107275116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).