phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone

C17H13F3N2O — CID 139050263

IUPACphenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone
SMILESO=C(c1ccccc1)[C@H]1NN=C(C(F)(F)F)[C@@H]1c1ccccc1
InChIInChI=1S/C17H13F3N2O/c18-17(19,20)16-13(11-7-3-1-4-8-11)14(21-22-16)15(23)12-9-5-2-6-10-12/h1-10,13-14,21H/t13-,14+/m1/s1
InChIKeyCDSYDXKLAGFOOR-KGLIPLIRSA-N
MW318.30 g/mol
LogP3.54
Rot. Bonds3

About phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone

phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone (PubChem CID 139050263) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Namephenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone
PubChem CID139050263
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Namephenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone
SMILESO=C(c1ccccc1)[C@H]1NN=C(C(F)(F)F)[C@@H]1c1ccccc1
InChIInChI=1S/C17H13F3N2O/c18-17(19,20)16-13(11-7-3-1-4-8-11)14(21-22-16)15(23)12-9-5-2-6-10-12/h1-10,13-14,21H/t13-,14+/m1/s1
InChIKeyCDSYDXKLAGFOOR-KGLIPLIRSA-N
XLogP3.54
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Phenyl(4-phenyl-4,5-dihydro-1h-pyrazol-3-yl)methanone
CID 244033
Butdinuqxqrekd-votsokgwsa-
CID 10517876
cis-4,5-Diphenyl-3-trifluoroacetyl-4,5-dihydro-1h-pyrazole
CID 129783742
phenyl-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methanone
CID 134950670
phenyl-[(4S,5R)-4-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]methanone
CID 139050262
Yopbohrgtmremj-vawyxsnfsa-
CID 10492720
Vkjdalwgudoheh-wymlvpiesa-
CID 10661180
Jbywutylwaelhj-fmivxfbmsa-
CID 10755936
(4-methylphenyl)-(4-phenyl-4,5-dihydro-1H-pyrazol-3-yl)methanone
CID 2817674
(3,4-difluorophenyl)-[(4R,5S)-5-methyl-3-phenyl-1,4,5,6-tetrahydropyridazin-4-yl]methanone
CID 67726636
[5-(4,5-dihydro-1H-pyrazol-4-yl)-2-fluorophenyl]-phenylmethanone
CID 68360501
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one
CID 176969292

Frequently Asked Questions

What is the IUPAC name of phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone?
The IUPAC name of phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone (CID 139050263) is phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone?
The canonical SMILES for phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone is O=C(c1ccccc1)[C@H]1NN=C(C(F)(F)F)[C@@H]1c1ccccc1.
What is the InChIKey of phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone?
The InChIKey is CDSYDXKLAGFOOR-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H13F3N2O/c18-17(19,20)16-13(11-7-3-1-4-8-11)14(21-22-16)15(23)12-9-5-2-6-10-12/h1-10,13-14,21H/t13-,14+/m1/s1.
What are the key properties of phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone?
phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone has a molecular weight of 318.30 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(4R,5S)-4-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 139050263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).