1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide

C13H13F3N4O — CID 118355586

IUPAC1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(CC(F)(F)F)cc2C(N)=O)c1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)6-9-5-11(12(18)21)20(19-9)10-3-1-2-8(4-10)7-17/h1-5H,6-7,17H2,(H2,18,21)
InChIKeyVNDPEJMODWIUHZ-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.53
Rot. Bonds4

About 1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide (PubChem CID 118355586) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
PubChem CID118355586
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(CC(F)(F)F)cc2C(N)=O)c1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)6-9-5-11(12(18)21)20(19-9)10-3-1-2-8(4-10)7-17/h1-5H,6-7,17H2,(H2,18,21)
InChIKeyVNDPEJMODWIUHZ-UHFFFAOYSA-N
XLogP1.53
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide (CID 118355586) is 1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(CC(F)(F)F)cc2C(N)=O)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
The InChIKey is VNDPEJMODWIUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c14-13(15,16)6-9-5-11(12(18)21)20(19-9)10-3-1-2-8(4-10)7-17/h1-5H,6-7,17H2,(H2,18,21).
What are the key properties of 1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide has a molecular weight of 298.27 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-3-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).