[2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol

C13H13ClF3N3O — CID 138020728

IUPAC[2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol
SMILESCn1nc(C(F)(F)F)cc1CNc1cccc(CO)c1Cl
InChIInChI=1S/C13H13ClF3N3O/c1-20-9(5-11(19-20)13(15,16)17)6-18-10-4-2-3-8(7-21)12(10)14/h2-5,18,21H,6-7H2,1H3
InChIKeyUSXFTISHJQWKBY-UHFFFAOYSA-N
MW319.71 g/mol
LogP3.20
Rot. Bonds4

About [2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol

[2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol (PubChem CID 138020728) has the molecular formula C13H13ClF3N3O and a molecular weight of 319.71 g/mol. Its IUPAC name is [2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol.

Molecular Properties

Compound Name[2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol
PubChem CID138020728
Molecular FormulaC13H13ClF3N3O
Molecular Weight319.71 g/mol
Exact Mass319.07
IUPAC Name[2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol
SMILESCn1nc(C(F)(F)F)cc1CNc1cccc(CO)c1Cl
InChIInChI=1S/C13H13ClF3N3O/c1-20-9(5-11(19-20)13(15,16)17)6-18-10-4-2-3-8(7-21)12(10)14/h2-5,18,21H,6-7H2,1H3
InChIKeyUSXFTISHJQWKBY-UHFFFAOYSA-N
XLogP3.20
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol?
The IUPAC name of [2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol (CID 138020728) is [2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol.
What is the SMILES notation for [2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol?
The canonical SMILES for [2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol is Cn1nc(C(F)(F)F)cc1CNc1cccc(CO)c1Cl.
What is the InChIKey of [2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol?
The InChIKey is USXFTISHJQWKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O/c1-20-9(5-11(19-20)13(15,16)17)6-18-10-4-2-3-8(7-21)12(10)14/h2-5,18,21H,6-7H2,1H3.
What are the key properties of [2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol?
[2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol has a molecular weight of 319.71 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methylamino]phenyl]methanol is sourced from PubChem (CID 138020728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).