[4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol

C21H23N5O3 — CID 138620892

IUPAC[4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol
SMILESCOc1cc(CN2CN(c3ccc(-c4cn[nH]c4)cc3)N=C2CO)cc(OC)c1
InChIInChI=1S/C21H23N5O3/c1-28-19-7-15(8-20(9-19)29-2)12-25-14-26(24-21(25)13-27)18-5-3-16(4-6-18)17-10-22-23-11-17/h3-11,27H,12-14H2,1-2H3,(H,22,23)
InChIKeyFSLBSENANABLDL-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.68
Rot. Bonds7

About [4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol

[4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol (PubChem CID 138620892) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol.

Molecular Properties

Compound Name[4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol
PubChem CID138620892
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol
SMILESCOc1cc(CN2CN(c3ccc(-c4cn[nH]c4)cc3)N=C2CO)cc(OC)c1
InChIInChI=1S/C21H23N5O3/c1-28-19-7-15(8-20(9-19)29-2)12-25-14-26(24-21(25)13-27)18-5-3-16(4-6-18)17-10-22-23-11-17/h3-11,27H,12-14H2,1-2H3,(H,22,23)
InChIKeyFSLBSENANABLDL-UHFFFAOYSA-N
XLogP2.68
TPSA86.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
5-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]pyrimidine
CID 155917002
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
1-[(3-methoxyphenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 122671609
1-[3-ethoxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one
CID 118238979
4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole
CID 138620949
[4-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanol
CID 105423037
5-methoxy-3-(1H-pyrazol-4-yl)-1H-indazole
CID 136964363
[4-(4-methoxyphenyl)-2-methyl-3H-1,2,4-triazol-5-yl]methanol
CID 70460361

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol?
The IUPAC name of [4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol (CID 138620892) is [4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol.
What is the SMILES notation for [4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol?
The canonical SMILES for [4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol is COc1cc(CN2CN(c3ccc(-c4cn[nH]c4)cc3)N=C2CO)cc(OC)c1.
What is the InChIKey of [4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol?
The InChIKey is FSLBSENANABLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-28-19-7-15(8-20(9-19)29-2)12-25-14-26(24-21(25)13-27)18-5-3-16(4-6-18)17-10-22-23-11-17/h3-11,27H,12-14H2,1-2H3,(H,22,23).
What are the key properties of [4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol?
[4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol has a molecular weight of 393.45 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methanol is sourced from PubChem (CID 138620892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).