2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol

C17H19ClF3N3O2 — CID 130313263

IUPAC2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol
SMILESOc1c(Cl)cccc1CN(CC1CCC1)C(O)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C17H19ClF3N3O2/c18-12-6-2-5-11(15(12)25)9-24(8-10-3-1-4-10)16(26)13-7-14(23-22-13)17(19,20)21/h2,5-7,10,16,25-26H,1,3-4,8-9H2,(H,22,23)
InChIKeyOBIITNMBLDZYOF-UHFFFAOYSA-N
MW389.81 g/mol
LogP4.08
Rot. Bonds6

About 2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol

2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol (PubChem CID 130313263) has the molecular formula C17H19ClF3N3O2 and a molecular weight of 389.81 g/mol. Its IUPAC name is 2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol
PubChem CID130313263
Molecular FormulaC17H19ClF3N3O2
Molecular Weight389.81 g/mol
Exact Mass389.11
IUPAC Name2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol
SMILESOc1c(Cl)cccc1CN(CC1CCC1)C(O)c1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C17H19ClF3N3O2/c18-12-6-2-5-11(15(12)25)9-24(8-10-3-1-4-10)16(26)13-7-14(23-22-13)17(19,20)21/h2,5-7,10,16,25-26H,1,3-4,8-9H2,(H,22,23)
InChIKeyOBIITNMBLDZYOF-UHFFFAOYSA-N
XLogP4.08
TPSA72.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol (CID 130313263) is 2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol is Oc1c(Cl)cccc1CN(CC1CCC1)C(O)c1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of 2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol?
The InChIKey is OBIITNMBLDZYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3O2/c18-12-6-2-5-11(15(12)25)9-24(8-10-3-1-4-10)16(26)13-7-14(23-22-13)17(19,20)21/h2,5-7,10,16,25-26H,1,3-4,8-9H2,(H,22,23).
What are the key properties of 2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol?
2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol has a molecular weight of 389.81 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[cyclobutylmethyl-[hydroxy-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]amino]methyl]phenol is sourced from PubChem (CID 130313263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).