1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol

C29H41N3O4 — CID 46026233

IUPAC1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCOc1ccc(Oc2c(CN(CC(C)C)CC(O)COCC(C)C)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C29H41N3O4/c1-21(2)16-32(17-24(33)20-35-19-22(3)4)18-27-28(23-10-8-7-9-11-23)30-31(5)29(27)36-26-14-12-25(34-6)13-15-26/h7-15,21-22,24,33H,16-20H2,1-6H3
InChIKeyOGPYMBGMTWYCTG-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.38
Rot. Bonds14

About 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol

1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 46026233) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID46026233
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCOc1ccc(Oc2c(CN(CC(C)C)CC(O)COCC(C)C)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C29H41N3O4/c1-21(2)16-32(17-24(33)20-35-19-22(3)4)18-27-28(23-10-8-7-9-11-23)30-31(5)29(27)36-26-14-12-25(34-6)13-15-26/h7-15,21-22,24,33H,16-20H2,1-6H3
InChIKeyOGPYMBGMTWYCTG-UHFFFAOYSA-N
XLogP5.38
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93231118
1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46032095
1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 46026234
(2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 93219936
1-methoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 46032102
(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 93219118
(2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93231138
(2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93224181
(2S)-3-methyl-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]butan-2-ol
CID 93219922
1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46026250
(2R)-1-ethoxy-3-[furan-2-ylmethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93219171
1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol
CID 46026455

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol (CID 46026233) is 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol is COc1ccc(Oc2c(CN(CC(C)C)CC(O)COCC(C)C)c(-c3ccccc3)nn2C)cc1.
What is the InChIKey of 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is OGPYMBGMTWYCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-21(2)16-32(17-24(33)20-35-19-22(3)4)18-27-28(23-10-8-7-9-11-23)30-31(5)29(27)36-26-14-12-25(34-6)13-15-26/h7-15,21-22,24,33H,16-20H2,1-6H3.
What are the key properties of 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol?
1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 495.66 g/mol, XLogP of 5.38, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 46026233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).