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

C30H35N3O3 — CID 42844703

IUPAC2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol
SMILESCOc1cccc(Oc2c(CN(CC(C)C)CC(O)c3ccccc3)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C30H35N3O3/c1-22(2)19-32(21-29(34)24-12-7-5-8-13-24)20-28-23(3)31-33(25-14-9-6-10-15-25)30(28)36-27-17-11-16-26(18-27)35-4/h5-18,22,29,34H,19-21H2,1-4H3
InChIKeyWPYWPIBHPSVOPP-UHFFFAOYSA-N
MW485.63 g/mol
LogP6.17
Rot. Bonds11

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

2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol (PubChem CID 42844703) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol
PubChem CID42844703
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol
SMILESCOc1cccc(Oc2c(CN(CC(C)C)CC(O)c3ccccc3)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C30H35N3O3/c1-22(2)19-32(21-29(34)24-12-7-5-8-13-24)20-28-23(3)31-33(25-14-9-6-10-15-25)30(28)36-27-17-11-16-26(18-27)35-4/h5-18,22,29,34H,19-21H2,1-4H3
InChIKeyWPYWPIBHPSVOPP-UHFFFAOYSA-N
XLogP6.17
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93227391
(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-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol
CID 93227571
2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol
CID 42843264
1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 46031809
2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 42843184
(2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 93230523
(1S)-2-[cyclopropylmethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 93218332
2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol
CID 42843128
2-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 42843064
(2R)-1-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218014
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 46031800

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol?
The IUPAC name of 2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol (CID 42844703) is 2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol.
What is the SMILES notation for 2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol?
The canonical SMILES for 2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol is COc1cccc(Oc2c(CN(CC(C)C)CC(O)c3ccccc3)c(C)nn2-c2ccccc2)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol?
The InChIKey is WPYWPIBHPSVOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-22(2)19-32(21-29(34)24-12-7-5-8-13-24)20-28-23(3)31-33(25-14-9-6-10-15-25)30(28)36-27-17-11-16-26(18-27)35-4/h5-18,22,29,34H,19-21H2,1-4H3.
What are the key properties of 2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol?
2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol has a molecular weight of 485.63 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol is sourced from PubChem (CID 42844703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).