2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide

C14H18F3N3O2 — CID 166871530

IUPAC2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(C=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O2/c1-20-12(6-7-18-20)13(22)19-11(8-21)9-2-4-10(5-3-9)14(15,16)17/h6-11H,2-5H2,1H3,(H,19,22)
InChIKeyYZYFMSCMMDFZKH-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.09
Rot. Bonds4

About 2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide

2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide (PubChem CID 166871530) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide
PubChem CID166871530
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(C=O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O2/c1-20-12(6-7-18-20)13(22)19-11(8-21)9-2-4-10(5-3-9)14(15,16)17/h6-11H,2-5H2,1H3,(H,19,22)
InChIKeyYZYFMSCMMDFZKH-UHFFFAOYSA-N
XLogP2.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide (CID 166871530) is 2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide is Cn1nccc1C(=O)NC(C=O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide?
The InChIKey is YZYFMSCMMDFZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-20-12(6-7-18-20)13(22)19-11(8-21)9-2-4-10(5-3-9)14(15,16)17/h6-11H,2-5H2,1H3,(H,19,22).
What are the key properties of 2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide?
2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide has a molecular weight of 317.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 166871530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).