1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol

C26H35N3O2 — CID 42843178

IUPAC1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
SMILESCCCC(O)CN(CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1
InChIInChI=1S/C26H35N3O2/c1-5-11-23(30)18-28(16-6-2)19-25-21(4)27-29(22-13-8-7-9-14-22)26(25)31-24-15-10-12-20(3)17-24/h7-10,12-15,17,23,30H,5-6,11,16,18-19H2,1-4H3
InChIKeyLOVCZCYNTQKRNG-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.65
Rot. Bonds11

About 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol

1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol (PubChem CID 42843178) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol.

Molecular Properties

Compound Name1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
PubChem CID42843178
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
SMILESCCCC(O)CN(CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1
InChIInChI=1S/C26H35N3O2/c1-5-11-23(30)18-28(16-6-2)19-25-21(4)27-29(22-13-8-7-9-14-22)26(25)31-24-15-10-12-20(3)17-24/h7-10,12-15,17,23,30H,5-6,11,16,18-19H2,1-4H3
InChIKeyLOVCZCYNTQKRNG-UHFFFAOYSA-N
XLogP5.65
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol
CID 42843180
1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol
CID 46025997
(2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 93230523
1-(furan-2-ylmethoxy)-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 42843177
(2R)-1-ethoxy-3-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218376
1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 42843163
1-methoxy-3-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 46031809
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 46031800
(2R)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93230518
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol
CID 93230543
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93218362
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93218372

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol?
The IUPAC name of 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol (CID 42843178) is 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol.
What is the SMILES notation for 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol?
The canonical SMILES for 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol is CCCC(O)CN(CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1.
What is the InChIKey of 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol?
The InChIKey is LOVCZCYNTQKRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-5-11-23(30)18-28(16-6-2)19-25-21(4)27-29(22-13-8-7-9-14-22)26(25)31-24-15-10-12-20(3)17-24/h7-10,12-15,17,23,30H,5-6,11,16,18-19H2,1-4H3.
What are the key properties of 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol?
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol has a molecular weight of 421.59 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol is sourced from PubChem (CID 42843178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).