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

C26H35N3O3 — CID 46031809

IUPAC1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
SMILESCOCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C
InChIInChI=1S/C26H35N3O3/c1-19(2)15-28(16-23(30)18-31-5)17-25-21(4)27-29(22-11-7-6-8-12-22)26(25)32-24-13-9-10-20(3)14-24/h6-14,19,23,30H,15-18H2,1-5H3
InChIKeyPCXBBYQAUYTAMJ-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.75
Rot. Bonds11

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

1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol (PubChem CID 46031809) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
PubChem CID46031809
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
SMILESCOCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C
InChIInChI=1S/C26H35N3O3/c1-19(2)15-28(16-23(30)18-31-5)17-25-21(4)27-29(22-11-7-6-8-12-22)26(25)32-24-13-9-10-20(3)14-24/h6-14,19,23,30H,15-18H2,1-5H3
InChIKeyPCXBBYQAUYTAMJ-UHFFFAOYSA-N
XLogP4.75
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93230518
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 46031800
(2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 93230523
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93218362
1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 42843163
(2R)-1-ethoxy-3-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218376
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol
CID 42843180
(2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93227391
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93218372
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 42843178
(2S)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93227407
(2R)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93218412

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The IUPAC name of 1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol (CID 46031809) is 1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol.
What is the SMILES notation for 1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The canonical SMILES for 1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol is COCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(C)C.
What is the InChIKey of 1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The InChIKey is PCXBBYQAUYTAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-19(2)15-28(16-23(30)18-31-5)17-25-21(4)27-29(22-11-7-6-8-12-22)26(25)32-24-13-9-10-20(3)14-24/h6-14,19,23,30H,15-18H2,1-5H3.
What are the key properties of 1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol has a molecular weight of 437.58 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol is sourced from PubChem (CID 46031809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).