4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one

C16H13F3N2O — CID 123687516

IUPAC4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one
SMILESO=C1CC=C(c2cc(-c3ccc(C(F)(F)F)cc3)n[nH]2)CC1
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)12-5-1-10(2-6-12)14-9-15(21-20-14)11-3-7-13(22)8-4-11/h1-3,5-6,9H,4,7-8H2,(H,20,21)
InChIKeyDMPSVPCKXZSPBZ-UHFFFAOYSA-N
MW306.29 g/mol
LogP4.23
Rot. Bonds2

About 4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one

4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one (PubChem CID 123687516) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one
PubChem CID123687516
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one
SMILESO=C1CC=C(c2cc(-c3ccc(C(F)(F)F)cc3)n[nH]2)CC1
InChIInChI=1S/C16H13F3N2O/c17-16(18,19)12-5-1-10(2-6-12)14-9-15(21-20-14)11-3-7-13(22)8-4-11/h1-3,5-6,9H,4,7-8H2,(H,20,21)
InChIKeyDMPSVPCKXZSPBZ-UHFFFAOYSA-N
XLogP4.23
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one?
The IUPAC name of 4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one (CID 123687516) is 4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one is O=C1CC=C(c2cc(-c3ccc(C(F)(F)F)cc3)n[nH]2)CC1.
What is the InChIKey of 4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one?
The InChIKey is DMPSVPCKXZSPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O/c17-16(18,19)12-5-1-10(2-6-12)14-9-15(21-20-14)11-3-7-13(22)8-4-11/h1-3,5-6,9H,4,7-8H2,(H,20,21).
What are the key properties of 4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one?
4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one has a molecular weight of 306.29 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]cyclohex-3-en-1-one is sourced from PubChem (CID 123687516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).