N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C14H16F3N3O — CID 174897095

IUPACN-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC[C@]1(NC(=O)c2cn(C)nc2C(F)(F)F)C=CC=CC1
InChIInChI=1S/C14H16F3N3O/c1-3-13(7-5-4-6-8-13)18-12(21)10-9-20(2)19-11(10)14(15,16)17/h4-7,9H,3,8H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyJDMPVZFORYZAOS-ZDUSSCGKSA-N
MW299.30 g/mol
LogP2.83
Rot. Bonds3

About N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 174897095) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID174897095
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC NameN-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC[C@]1(NC(=O)c2cn(C)nc2C(F)(F)F)C=CC=CC1
InChIInChI=1S/C14H16F3N3O/c1-3-13(7-5-4-6-8-13)18-12(21)10-9-20(2)19-11(10)14(15,16)17/h4-7,9H,3,8H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyJDMPVZFORYZAOS-ZDUSSCGKSA-N
XLogP2.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 174897095) is N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CC[C@]1(NC(=O)c2cn(C)nc2C(F)(F)F)C=CC=CC1.
What is the InChIKey of N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JDMPVZFORYZAOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-3-13(7-5-4-6-8-13)18-12(21)10-9-20(2)19-11(10)14(15,16)17/h4-7,9H,3,8H2,1-2H3,(H,18,21)/t13-/m0/s1.
What are the key properties of N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 299.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 174897095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).