2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol

C26H34N2O5 — CID 135136940

IUPAC2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
SMILESCOc1cccc(Cn2nc(COC(C)(C)C(O)O)cc2-c2cccc(OCC(C)C)c2)c1
InChIInChI=1S/C26H34N2O5/c1-18(2)16-32-23-11-7-9-20(13-23)24-14-21(17-33-26(3,4)25(29)30)27-28(24)15-19-8-6-10-22(12-19)31-5/h6-14,18,25,29-30H,15-17H2,1-5H3
InChIKeyIOVNLYALCCXMJN-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.25
Rot. Bonds11

About 2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol

2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol (PubChem CID 135136940) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol.

Molecular Properties

Compound Name2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
PubChem CID135136940
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
SMILESCOc1cccc(Cn2nc(COC(C)(C)C(O)O)cc2-c2cccc(OCC(C)C)c2)c1
InChIInChI=1S/C26H34N2O5/c1-18(2)16-32-23-11-7-9-20(13-23)24-14-21(17-33-26(3,4)25(29)30)27-28(24)15-19-8-6-10-22(12-19)31-5/h6-14,18,25,29-30H,15-17H2,1-5H3
InChIKeyIOVNLYALCCXMJN-UHFFFAOYSA-N
XLogP4.25
TPSA85.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587136
[1-benzyl-5-(3-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82072444
2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134602931
3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one
CID 161014450
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
CID 135136746
methyl 1-[[4-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazole-3-carboxylate
CID 134587008
3,5-bis(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 19586548
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide
CID 159013486
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919
3,5-dibromo-1-[(3-methoxyphenyl)methyl]-1,2,4-triazole
CID 50999870
1-(3-methoxyphenoxy)-5-methylhexan-2-ol
CID 157099262
3-methoxy-1-(3-methoxyphenoxy)-3-methylbutan-2-ol
CID 114228799

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol?
The IUPAC name of 2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol (CID 135136940) is 2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol.
What is the SMILES notation for 2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol?
The canonical SMILES for 2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol is COc1cccc(Cn2nc(COC(C)(C)C(O)O)cc2-c2cccc(OCC(C)C)c2)c1.
What is the InChIKey of 2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol?
The InChIKey is IOVNLYALCCXMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-18(2)16-32-23-11-7-9-20(13-23)24-14-21(17-33-26(3,4)25(29)30)27-28(24)15-19-8-6-10-22(12-19)31-5/h6-14,18,25,29-30H,15-17H2,1-5H3.
What are the key properties of 2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol?
2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol has a molecular weight of 454.57 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol is sourced from PubChem (CID 135136940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).