1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol

C24H31N3O2 — CID 46025462

IUPAC1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol
SMILESCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C
InChIInChI=1S/C24H31N3O2/c1-5-20(28)16-27(18(2)3)17-22-23(19-12-8-6-9-13-19)25-26(4)24(22)29-21-14-10-7-11-15-21/h6-15,18,20,28H,5,16-17H2,1-4H3
InChIKeyXBHMDFIMTGLSNX-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.86
Rot. Bonds9

About 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol

1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol (PubChem CID 46025462) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol.

Molecular Properties

Compound Name1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol
PubChem CID46025462
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol
SMILESCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C
InChIInChI=1S/C24H31N3O2/c1-5-20(28)16-27(18(2)3)17-22-23(19-12-8-6-9-13-19)25-26(4)24(22)29-21-14-10-7-11-15-21/h6-15,18,20,28H,5,16-17H2,1-4H3
InChIKeyXBHMDFIMTGLSNX-UHFFFAOYSA-N
XLogP4.86
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 46026524
(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 93219333
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 46026518
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
CID 46028400
(2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
CID 93223015
(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93217225
(2R)-1-ethoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93224138
(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93217227
(2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93219768
(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
CID 93219764
1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 46026234
1-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]butan-2-ol
CID 46026618

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol?
The IUPAC name of 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol (CID 46025462) is 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol.
What is the SMILES notation for 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol?
The canonical SMILES for 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol is CCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C(C)C.
What is the InChIKey of 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol?
The InChIKey is XBHMDFIMTGLSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-5-20(28)16-27(18(2)3)17-22-23(19-12-8-6-9-13-19)25-26(4)24(22)29-21-14-10-7-11-15-21/h6-15,18,20,28H,5,16-17H2,1-4H3.
What are the key properties of 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol?
1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol has a molecular weight of 393.53 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol is sourced from PubChem (CID 46025462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).