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

C13H13F3N4O — CID 64781324

IUPAC1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(CN)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H13F3N4O/c1-18-12(21)11-4-5-20(19-11)9-3-2-8(7-17)10(6-9)13(14,15)16/h2-6H,7,17H2,1H3,(H,18,21)
InChIKeyHIYZEJSDBUBQLY-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.71
Rot. Bonds3

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

1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide (PubChem CID 64781324) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
PubChem CID64781324
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(CN)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H13F3N4O/c1-18-12(21)11-4-5-20(19-11)9-3-2-8(7-17)10(6-9)13(14,15)16/h2-6H,7,17H2,1H3,(H,18,21)
InChIKeyHIYZEJSDBUBQLY-UHFFFAOYSA-N
XLogP1.71
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(aminomethyl)-3-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 107275116
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 64782095
1-[2-(aminomethyl)-4-fluorophenyl]-N-methylpyrazole-3-carboxamide
CID 64781708
1-[2-(aminomethyl)-5-bromophenyl]-N-methylpyrazole-3-carboxamide
CID 64780985
1-[4-(2-aminopropyl)-3-methylphenyl]-N-methylpyrazole-3-carboxamide
CID 64780236
1-[2-(aminomethyl)-5-methoxyphenyl]-N-methylpyrazole-3-carboxamide
CID 81299001
1-(4-amino-3-propoxyphenyl)-N-methylpyrazole-3-carboxamide
CID 64782821
1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 64782151
1-(3-bromo-4-carbamothioylphenyl)-N-methylpyrazole-3-carboxamide
CID 107278233
1-[4-(aminomethyl)-3-bromophenyl]pyrazole-3-carboxamide
CID 107275115
1-[3-(1-aminoethyl)phenyl]-N-methylpyrazole-3-carboxamide
CID 79170438
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-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide (CID 64781324) is 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2ccc(CN)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is HIYZEJSDBUBQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-18-12(21)11-4-5-20(19-11)9-3-2-8(7-17)10(6-9)13(14,15)16/h2-6H,7,17H2,1H3,(H,18,21).
What are the key properties of 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide?
1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 298.27 g/mol, XLogP of 1.71, 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-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 64781324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).