2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C23H17ClF6N2O2 — CID 171779188

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C#CCCCO)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C23H17ClF6N2O2/c1-32-18(12-19(31-32)23(28,29)30)15-8-6-13(5-3-2-4-10-33)20(21(15)34)14-7-9-17(24)16(11-14)22(25,26)27/h6-9,11-12,33-34H,2,4,10H2,1H3
InChIKeyZQHORYVVAVQDFA-UHFFFAOYSA-N
MW502.84 g/mol
LogP6.27
Rot. Bonds4

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 171779188) has the molecular formula C23H17ClF6N2O2 and a molecular weight of 502.84 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID171779188
Molecular FormulaC23H17ClF6N2O2
Molecular Weight502.84 g/mol
Exact Mass502.09
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C#CCCCO)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C23H17ClF6N2O2/c1-32-18(12-19(31-32)23(28,29)30)15-8-6-13(5-3-2-4-10-33)20(21(15)34)14-7-9-17(24)16(11-14)22(25,26)27/h6-9,11-12,33-34H,2,4,10H2,1H3
InChIKeyZQHORYVVAVQDFA-UHFFFAOYSA-N
XLogP6.27
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.84
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 171779188) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(C#CCCCO)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is ZQHORYVVAVQDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF6N2O2/c1-32-18(12-19(31-32)23(28,29)30)15-8-6-13(5-3-2-4-10-33)20(21(15)34)14-7-9-17(24)16(11-14)22(25,26)27/h6-9,11-12,33-34H,2,4,10H2,1H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 502.84 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 171779188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).