(1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide

C16H20F3N3O — CID 97417280

IUPAC(1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCn1nc(C(F)(F)F)cc1C1CC1)[C@@H]1CC=CCC1
InChIInChI=1S/C16H20F3N3O/c17-16(18,19)14-10-13(11-6-7-11)22(21-14)9-8-20-15(23)12-4-2-1-3-5-12/h1-2,10-12H,3-9H2,(H,20,23)/t12-/m1/s1
InChIKeyZJBXXUHFLQVJIT-GFCCVEGCSA-N
MW327.35 g/mol
LogP3.25
Rot. Bonds5

About (1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 97417280) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is (1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID97417280
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC Name(1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCCn1nc(C(F)(F)F)cc1C1CC1)[C@@H]1CC=CCC1
InChIInChI=1S/C16H20F3N3O/c17-16(18,19)14-10-13(11-6-7-11)22(21-14)9-8-20-15(23)12-4-2-1-3-5-12/h1-2,10-12H,3-9H2,(H,20,23)/t12-/m1/s1
InChIKeyZJBXXUHFLQVJIT-GFCCVEGCSA-N
XLogP3.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide (CID 97417280) is (1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide is O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is ZJBXXUHFLQVJIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20F3N3O/c17-16(18,19)14-10-13(11-6-7-11)22(21-14)9-8-20-15(23)12-4-2-1-3-5-12/h1-2,10-12H,3-9H2,(H,20,23)/t12-/m1/s1.
What are the key properties of (1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 327.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 97417280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).