N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide

C13H9F6N3O — CID 87742391

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cn[nH]c1
InChIInChI=1S/C13H9F6N3O/c14-12(15,16)9-1-7(2-10(3-9)13(17,18)19)4-20-11(23)8-5-21-22-6-8/h1-3,5-6H,4H2,(H,20,23)(H,21,22)
InChIKeyJCAMIBLSWMWRPE-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.38
Rot. Bonds3

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 87742391) has the molecular formula C13H9F6N3O and a molecular weight of 337.22 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID87742391
Molecular FormulaC13H9F6N3O
Molecular Weight337.22 g/mol
Exact Mass337.06
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cn[nH]c1
InChIInChI=1S/C13H9F6N3O/c14-12(15,16)9-1-7(2-10(3-9)13(17,18)19)4-20-11(23)8-5-21-22-6-8/h1-3,5-6H,4H2,(H,20,23)(H,21,22)
InChIKeyJCAMIBLSWMWRPE-UHFFFAOYSA-N
XLogP3.38
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide (CID 87742391) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cn[nH]c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is JCAMIBLSWMWRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6N3O/c14-12(15,16)9-1-7(2-10(3-9)13(17,18)19)4-20-11(23)8-5-21-22-6-8/h1-3,5-6H,4H2,(H,20,23)(H,21,22).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 337.22 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 87742391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).