1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol

C31H37N3O2 — CID 46032111

IUPAC1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
SMILESCCCCC(O)CN(Cc1ccccc1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1
InChIInChI=1S/C31H37N3O2/c1-4-5-16-27(35)22-34(21-25-12-8-6-9-13-25)23-29-30(26-14-10-7-11-15-26)32-33(3)31(29)36-28-19-17-24(2)18-20-28/h6-15,17-20,27,35H,4-5,16,21-23H2,1-3H3
InChIKeyKIWLJXMOGOOHCN-UHFFFAOYSA-N
MW483.66 g/mol
LogP6.74
Rot. Bonds12

About 1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol

1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol (PubChem CID 46032111) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol.

Molecular Properties

Compound Name1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
PubChem CID46032111
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
SMILESCCCCC(O)CN(Cc1ccccc1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1
InChIInChI=1S/C31H37N3O2/c1-4-5-16-27(35)22-34(21-25-12-8-6-9-13-25)23-29-30(26-14-10-7-11-15-26)32-33(3)31(29)36-28-19-17-24(2)18-20-28/h6-15,17-20,27,35H,4-5,16,21-23H2,1-3H3
InChIKeyKIWLJXMOGOOHCN-UHFFFAOYSA-N
XLogP6.74
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hexan-2-ol
CID 93222991
1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
CID 46029259
(2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93231138
1-methoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 46032102
(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-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
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 46026539
(2S)-1-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]pentan-2-ol
CID 93219945
(2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93224164
(2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol
CID 93224153

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol?
The IUPAC name of 1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol (CID 46032111) is 1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol.
What is the SMILES notation for 1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol?
The canonical SMILES for 1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol is CCCCC(O)CN(Cc1ccccc1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1.
What is the InChIKey of 1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol?
The InChIKey is KIWLJXMOGOOHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-4-5-16-27(35)22-34(21-25-12-8-6-9-13-25)23-29-30(26-14-10-7-11-15-26)32-33(3)31(29)36-28-19-17-24(2)18-20-28/h6-15,17-20,27,35H,4-5,16,21-23H2,1-3H3.
What are the key properties of 1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol?
1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol has a molecular weight of 483.66 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol is sourced from PubChem (CID 46032111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).