N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide

C15H16F3N3O2 — CID 130187565

IUPACN-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
SMILESCCN(Cc1ccc(CO)cc1)C(=O)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C15H16F3N3O2/c1-2-20(8-11-3-5-12(10-22)6-4-11)14(23)21-9-13(7-19-21)15(16,17)18/h3-7,9,22H,2,8,10H2,1H3
InChIKeyDMRQXBSYKBUTIU-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.88
Rot. Bonds4

About N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide

N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide (PubChem CID 130187565) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
PubChem CID130187565
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC NameN-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
SMILESCCN(Cc1ccc(CO)cc1)C(=O)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C15H16F3N3O2/c1-2-20(8-11-3-5-12(10-22)6-4-11)14(23)21-9-13(7-19-21)15(16,17)18/h3-7,9,22H,2,8,10H2,1H3
InChIKeyDMRQXBSYKBUTIU-UHFFFAOYSA-N
XLogP2.88
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide?
The IUPAC name of N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide (CID 130187565) is N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide.
What is the SMILES notation for N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide?
The canonical SMILES for N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide is CCN(Cc1ccc(CO)cc1)C(=O)n1cc(C(F)(F)F)cn1.
What is the InChIKey of N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide?
The InChIKey is DMRQXBSYKBUTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-2-20(8-11-3-5-12(10-22)6-4-11)14(23)21-9-13(7-19-21)15(16,17)18/h3-7,9,22H,2,8,10H2,1H3.
What are the key properties of N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide?
N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide has a molecular weight of 327.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrazole-1-carboxamide is sourced from PubChem (CID 130187565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).