N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

C13H18F3N3O2 — CID 138030340

IUPACN-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1CCC(C(F)(F)F)CC1)c1cc(=O)[nH][nH]1
InChIInChI=1S/C13H18F3N3O2/c1-7(10-6-11(20)19-18-10)17-12(21)8-2-4-9(5-3-8)13(14,15)16/h6-9H,2-5H2,1H3,(H,17,21)(H2,18,19,20)
InChIKeyGEPQFWUQTVWIDU-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.25
Rot. Bonds3

About N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide

N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 138030340) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID138030340
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC NameN-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1CCC(C(F)(F)F)CC1)c1cc(=O)[nH][nH]1
InChIInChI=1S/C13H18F3N3O2/c1-7(10-6-11(20)19-18-10)17-12(21)8-2-4-9(5-3-8)13(14,15)16/h6-9H,2-5H2,1H3,(H,17,21)(H2,18,19,20)
InChIKeyGEPQFWUQTVWIDU-UHFFFAOYSA-N
XLogP2.25
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide (CID 138030340) is N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is CC(NC(=O)C1CCC(C(F)(F)F)CC1)c1cc(=O)[nH][nH]1.
What is the InChIKey of N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is GEPQFWUQTVWIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-7(10-6-11(20)19-18-10)17-12(21)8-2-4-9(5-3-8)13(14,15)16/h6-9H,2-5H2,1H3,(H,17,21)(H2,18,19,20).
What are the key properties of N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide?
N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 305.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-oxo-1,2-dihydropyrazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 138030340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).