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

C18H14ClF3N2O2 — CID 5111662

IUPAC(3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H14ClF3N2O2/c1-11-5-7-13(8-6-11)17(26)10-15(18(20,21)22)23-24(17)16(25)12-3-2-4-14(19)9-12/h2-9,26H,10H2,1H3
InChIKeyPOSSECWWUGJXOJ-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.26
Rot. Bonds2

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

(3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 5111662) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is (3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID5111662
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC Name(3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H14ClF3N2O2/c1-11-5-7-13(8-6-11)17(26)10-15(18(20,21)22)23-24(17)16(25)12-3-2-4-14(19)9-12/h2-9,26H,10H2,1H3
InChIKeyPOSSECWWUGJXOJ-UHFFFAOYSA-N
XLogP4.26
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 5111662) is (3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is Cc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of (3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is POSSECWWUGJXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c1-11-5-7-13(8-6-11)17(26)10-15(18(20,21)22)23-24(17)16(25)12-3-2-4-14(19)9-12/h2-9,26H,10H2,1H3.
What are the key properties of (3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 382.77 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[5-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 5111662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).