2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol

C28H31N3O2 — CID 42843264

IUPAC2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)CC(O)c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-3-19-30(21-27(32)23-13-7-4-8-14-23)20-26-22(2)29-31(24-15-9-5-10-16-24)28(26)33-25-17-11-6-12-18-25/h4-18,27,32H,3,19-21H2,1-2H3
InChIKeyDUVLCCJIMUDBSB-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.92
Rot. Bonds10

About 2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol

2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol (PubChem CID 42843264) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol
PubChem CID42843264
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)CC(O)c1ccccc1
InChIInChI=1S/C28H31N3O2/c1-3-19-30(21-27(32)23-13-7-4-8-14-23)20-26-22(2)29-31(24-15-9-5-10-16-24)28(26)33-25-17-11-6-12-18-25/h4-18,27,32H,3,19-21H2,1-2H3
InChIKeyDUVLCCJIMUDBSB-UHFFFAOYSA-N
XLogP5.92
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol
CID 42843139
3-methyl-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol
CID 46031705
(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 93220087
2-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-1-phenylethanol
CID 42844703
(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol
CID 93218303
(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93230346
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 42843178
1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 46031704
(1S)-2-[cyclopropylmethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 93218332
(2R)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93218315
(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 93230343
2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 42843184

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol?
The IUPAC name of 2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol (CID 42843264) is 2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol.
What is the SMILES notation for 2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol?
The canonical SMILES for 2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol is CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)CC(O)c1ccccc1.
What is the InChIKey of 2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol?
The InChIKey is DUVLCCJIMUDBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-3-19-30(21-27(32)23-13-7-4-8-14-23)20-26-22(2)29-31(24-15-9-5-10-16-24)28(26)33-25-17-11-6-12-18-25/h4-18,27,32H,3,19-21H2,1-2H3.
What are the key properties of 2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol?
2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol has a molecular weight of 441.58 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol is sourced from PubChem (CID 42843264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).