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

C12H13BrN4O — CID 114879828

IUPAC1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2cccc(Br)c2CN)n1
InChIInChI=1S/C12H13BrN4O/c1-15-12(18)10-5-6-17(16-10)11-4-2-3-9(13)8(11)7-14/h2-6H,7,14H2,1H3,(H,15,18)
InChIKeyLNPFHLRJSHYGFZ-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.45
Rot. Bonds3

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

1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide (PubChem CID 114879828) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
PubChem CID114879828
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2cccc(Br)c2CN)n1
InChIInChI=1S/C12H13BrN4O/c1-15-12(18)10-5-6-17(16-10)11-4-2-3-9(13)8(11)7-14/h2-6H,7,14H2,1H3,(H,15,18)
InChIKeyLNPFHLRJSHYGFZ-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-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 64780985
2-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid
CID 64781141
1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 107275116
1-(2-amino-4-bromophenyl)-N-methylpyrazole-3-carboxamide
CID 64782639
1-(2-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide
CID 64780767
1-[2-(1-aminopropyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 112678365
1-[2-(aminomethyl)-4-fluorophenyl]-N-methylpyrazole-3-carboxamide
CID 64781708
[2-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 114879817
1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide
CID 79519509
1-[2-(1-aminoethyl)-3-fluorophenyl]-N-methylpyrazole-3-carboxamide
CID 64780581
1-[2-[(1R)-1-hydroxyethyl]phenyl]-N-methylpyrazole-3-carboxamide
CID 79001114
1-[2-(aminomethyl)-5-methoxyphenyl]-N-methylpyrazole-3-carboxamide
CID 81299001

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide (CID 114879828) is 1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2cccc(Br)c2CN)n1.
What is the InChIKey of 1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is LNPFHLRJSHYGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-15-12(18)10-5-6-17(16-10)11-4-2-3-9(13)8(11)7-14/h2-6H,7,14H2,1H3,(H,15,18).
What are the key properties of 1-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide?
1-[2-(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-[2-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 114879828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).