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

C17H11BrClF3N2O2 — CID 2845035

IUPAC(3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H11BrClF3N2O2/c18-12-3-1-2-10(8-12)15(25)24-16(26,9-14(23-24)17(20,21)22)11-4-6-13(19)7-5-11/h1-8,26H,9H2
InChIKeyOVZQQHTYDUPHLY-UHFFFAOYSA-N
MW447.64 g/mol
LogP4.71
Rot. Bonds2

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

(3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 2845035) has the molecular formula C17H11BrClF3N2O2 and a molecular weight of 447.64 g/mol. Its IUPAC name is (3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID2845035
Molecular FormulaC17H11BrClF3N2O2
Molecular Weight447.64 g/mol
Exact Mass445.96
IUPAC Name(3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H11BrClF3N2O2/c18-12-3-1-2-10(8-12)15(25)24-16(26,9-14(23-24)17(20,21)22)11-4-6-13(19)7-5-11/h1-8,26H,9H2
InChIKeyOVZQQHTYDUPHLY-UHFFFAOYSA-N
XLogP4.71
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.64
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 2845035) is (3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1cccc(Br)c1)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1.
What is the InChIKey of (3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is OVZQQHTYDUPHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClF3N2O2/c18-12-3-1-2-10(8-12)15(25)24-16(26,9-14(23-24)17(20,21)22)11-4-6-13(19)7-5-11/h1-8,26H,9H2.
What are the key properties of (3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 447.64 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 2845035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).