[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone

C15H16ClF3N2O2 — CID 3123724

IUPAC[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone
SMILESCCCCC1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16ClF3N2O2/c1-2-3-7-12-9-14(23,15(17,18)19)21(20-12)13(22)10-5-4-6-11(16)8-10/h4-6,8,23H,2-3,7,9H2,1H3
InChIKeyUYGWVLYXSJBYRO-UHFFFAOYSA-N
MW348.75 g/mol
LogP3.98
Rot. Bonds4

About [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone

[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone (PubChem CID 3123724) has the molecular formula C15H16ClF3N2O2 and a molecular weight of 348.75 g/mol. Its IUPAC name is [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone
PubChem CID3123724
Molecular FormulaC15H16ClF3N2O2
Molecular Weight348.75 g/mol
Exact Mass348.09
IUPAC Name[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone
SMILESCCCCC1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H16ClF3N2O2/c1-2-3-7-12-9-14(23,15(17,18)19)21(20-12)13(22)10-5-4-6-11(16)8-10/h4-6,8,23H,2-3,7,9H2,1H3
InChIKeyUYGWVLYXSJBYRO-UHFFFAOYSA-N
XLogP3.98
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)methanone
CID 2845040
(4-Chloro-phenyl)-[3-(4-chloro-phenyl)-5-hydroxy-5-methyl-4,5-dihydro-pyrazol-1-yl]-methanone
CID 3100400
5-(4-chlorophenyl)-1-(2-fluorobenzoyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-ol
CID 3113628
(4-Chloro-phenyl)-(3-ethyl-5-hydroxy-5-phenyl-4,5-dihydro-pyrazol-1-yl)-methanone
CID 2857540
1-(3-Chlorobenzoyl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 587369
AC1Mepnb
CID 2859117
1-(3-chlorobenzoyl)-3-ethyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2869338
3-(4-chlorophenyl)-1-(3-methylbenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884403
1-(3-chlorobenzoyl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884513
4-Chlorophenyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)(2-pyrazolinyl) ketone
CID 3110645
(4-chlorophenyl)[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3753867
2-Pyrazolin-5-ol, 5-tert-butyl-1-(3-chlorobenzoyl)-3-trifluoromethyl-
CID 587136

Frequently Asked Questions

What is the IUPAC name of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone (CID 3123724) is [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone is CCCCC1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(F)(F)F)C1.
What is the InChIKey of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is UYGWVLYXSJBYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O2/c1-2-3-7-12-9-14(23,15(17,18)19)21(20-12)13(22)10-5-4-6-11(16)8-10/h4-6,8,23H,2-3,7,9H2,1H3.
What are the key properties of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone?
[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 348.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 3123724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).