5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol

C19H14ClF6N3O — CID 155402635

IUPAC5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCn1nc(-c2ccc(CNc3ccc(Cl)c(C(F)(F)F)c3)cc2O)cc1C(F)(F)F
InChIInChI=1S/C19H14ClF6N3O/c1-29-17(19(24,25)26)8-15(28-29)12-4-2-10(6-16(12)30)9-27-11-3-5-14(20)13(7-11)18(21,22)23/h2-8,27,30H,9H2,1H3
InChIKeyDILMRAKRSZXXQE-UHFFFAOYSA-N
MW449.78 g/mol
LogP6.10
Rot. Bonds4

About 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol

5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol (PubChem CID 155402635) has the molecular formula C19H14ClF6N3O and a molecular weight of 449.78 g/mol. Its IUPAC name is 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol.

Molecular Properties

Compound Name5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
PubChem CID155402635
Molecular FormulaC19H14ClF6N3O
Molecular Weight449.78 g/mol
Exact Mass449.07
IUPAC Name5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCn1nc(-c2ccc(CNc3ccc(Cl)c(C(F)(F)F)c3)cc2O)cc1C(F)(F)F
InChIInChI=1S/C19H14ClF6N3O/c1-29-17(19(24,25)26)8-15(28-29)12-4-2-10(6-16(12)30)9-27-11-3-5-14(20)13(7-11)18(21,22)23/h2-8,27,30H,9H2,1H3
InChIKeyDILMRAKRSZXXQE-UHFFFAOYSA-N
XLogP6.10
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.78
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 171779180
5-(4-Chloroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183368
5-[(4-Chlorophenyl)methylamino]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183370
3-[(4-Chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402268
5-[[4-Chloro-3-(trifluoromethyl)anilino]methyl]-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402278
5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402304
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 155402348
5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 155402351
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 155402424
3-[(4-Chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402441
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 155402507
5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 155402509

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The IUPAC name of 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol (CID 155402635) is 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol.
What is the SMILES notation for 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The canonical SMILES for 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol is Cn1nc(-c2ccc(CNc3ccc(Cl)c(C(F)(F)F)c3)cc2O)cc1C(F)(F)F.
What is the InChIKey of 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The InChIKey is DILMRAKRSZXXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF6N3O/c1-29-17(19(24,25)26)8-15(28-29)12-4-2-10(6-16(12)30)9-27-11-3-5-14(20)13(7-11)18(21,22)23/h2-8,27,30H,9H2,1H3.
What are the key properties of 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol has a molecular weight of 449.78 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol is sourced from PubChem (CID 155402635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).