2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol

C23H27FN6O2 — CID 138620937

IUPAC2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol
SMILESCOc1cc(F)cc(CN2CN(c3ccc(-c4cn[nH]c4)cc3)N=C2CNC(C)CO)c1
InChIInChI=1S/C23H27FN6O2/c1-16(14-31)25-12-23-28-30(21-5-3-18(4-6-21)19-10-26-27-11-19)15-29(23)13-17-7-20(24)9-22(8-17)32-2/h3-11,16,25,31H,12-15H2,1-2H3,(H,26,27)
InChIKeyLUFARRJGJREMOH-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.79
Rot. Bonds9

About 2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol

2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol (PubChem CID 138620937) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol
PubChem CID138620937
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol
SMILESCOc1cc(F)cc(CN2CN(c3ccc(-c4cn[nH]c4)cc3)N=C2CNC(C)CO)c1
InChIInChI=1S/C23H27FN6O2/c1-16(14-31)25-12-23-28-30(21-5-3-18(4-6-21)19-10-26-27-11-19)15-29(23)13-17-7-20(24)9-22(8-17)32-2/h3-11,16,25,31H,12-15H2,1-2H3,(H,26,27)
InChIKeyLUFARRJGJREMOH-UHFFFAOYSA-N
XLogP2.79
TPSA89.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol
CID 138620892
4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one
CID 139532433
4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole
CID 138620914
8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 139532300
tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 139547298
4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole
CID 138620949
1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
CID 158702947
2-[(3-methoxyphenyl)methylamino]propan-1-ol
CID 43499761
4-(4-fluorophenyl)-1H-pyrazole
CID 15376482
1-(4-fluorophenyl)-N-(1H-pyrazol-4-ylmethyl)propan-2-amine
CID 115600103
(3-fluoro-5-methoxyphenyl)methanol
CID 26985456
7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3-fluoro-5-methoxyphenyl)methyl]-2H-quinazoline
CID 175763738

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol?
The IUPAC name of 2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol (CID 138620937) is 2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol.
What is the SMILES notation for 2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol?
The canonical SMILES for 2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol is COc1cc(F)cc(CN2CN(c3ccc(-c4cn[nH]c4)cc3)N=C2CNC(C)CO)c1.
What is the InChIKey of 2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol?
The InChIKey is LUFARRJGJREMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-16(14-31)25-12-23-28-30(21-5-3-18(4-6-21)19-10-26-27-11-19)15-29(23)13-17-7-20(24)9-22(8-17)32-2/h3-11,16,25,31H,12-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol?
2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol has a molecular weight of 438.51 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol is sourced from PubChem (CID 138620937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).