2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol

C22H26FN3O2 — CID 70729171

IUPAC2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol
SMILESCOc1ccc(-n2cc(CN(CCO)C(C)C)c(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C22H26FN3O2/c1-16(2)25(11-12-27)14-18-15-26(20-7-9-21(28-3)10-8-20)24-22(18)17-5-4-6-19(23)13-17/h4-10,13,15-16,27H,11-12,14H2,1-3H3
InChIKeyZRMITFMIMHXKNJ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.89
Rot. Bonds8

About 2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol

2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol (PubChem CID 70729171) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol.

Molecular Properties

Compound Name2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol
PubChem CID70729171
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol
SMILESCOc1ccc(-n2cc(CN(CCO)C(C)C)c(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C22H26FN3O2/c1-16(2)25(11-12-27)14-18-15-26(20-7-9-21(28-3)10-8-20)24-22(18)17-5-4-6-19(23)13-17/h4-10,13,15-16,27H,11-12,14H2,1-3H3
InChIKeyZRMITFMIMHXKNJ-UHFFFAOYSA-N
XLogP3.89
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol?
The IUPAC name of 2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol (CID 70729171) is 2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol.
What is the SMILES notation for 2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol?
The canonical SMILES for 2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol is COc1ccc(-n2cc(CN(CCO)C(C)C)c(-c3cccc(F)c3)n2)cc1.
What is the InChIKey of 2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol?
The InChIKey is ZRMITFMIMHXKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-16(2)25(11-12-27)14-18-15-26(20-7-9-21(28-3)10-8-20)24-22(18)17-5-4-6-19(23)13-17/h4-10,13,15-16,27H,11-12,14H2,1-3H3.
What are the key properties of 2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol?
2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol has a molecular weight of 383.47 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propan-2-ylamino]ethanol is sourced from PubChem (CID 70729171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).