(2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

C28H37N3O3 — CID 99730650

IUPAC(2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)[C@@H](C)CC
InChIInChI=1S/C28H37N3O3/c1-6-16-33-20-25(32)18-30(22(4)7-2)19-27-23(5)29-31(24-13-9-8-10-14-24)28(27)34-26-15-11-12-21(3)17-26/h6,8-15,17,22,25,32H,1,7,16,18-20H2,2-5H3/t22-,25+/m0/s1
InChIKeyBKIZMYYDSXPPMM-WIOPSUGQSA-N
MW463.62 g/mol
LogP5.45
Rot. Bonds13

About (2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

(2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 99730650) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID99730650
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name(2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)[C@@H](C)CC
InChIInChI=1S/C28H37N3O3/c1-6-16-33-20-25(32)18-30(22(4)7-2)19-27-23(5)29-31(24-13-9-8-10-14-24)28(27)34-26-15-11-12-21(3)17-26/h6,8-15,17,22,25,32H,1,7,16,18-20H2,2-5H3/t22-,25+/m0/s1
InChIKeyBKIZMYYDSXPPMM-WIOPSUGQSA-N
XLogP5.45
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 99728930
(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93230281
(2R)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93218412
(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 98632670
(2S)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93227407
(2S)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 93218409
(2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93230994
(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 93220087
(2S)-1-[[(2S)-butan-2-yl]-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230706
(2R)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93218416
(2R)-1-[[(2R)-butan-2-yl]-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 98631909
(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-methoxypropan-2-ol
CID 98632772

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 99730650) is (2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)[C@@H](C)CC.
What is the InChIKey of (2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is BKIZMYYDSXPPMM-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-6-16-33-20-25(32)18-30(22(4)7-2)19-27-23(5)29-31(24-13-9-8-10-14-24)28(27)34-26-15-11-12-21(3)17-26/h6,8-15,17,22,25,32H,1,7,16,18-20H2,2-5H3/t22-,25+/m0/s1.
What are the key properties of (2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
(2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 463.62 g/mol, XLogP of 5.45, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2S)-butan-2-yl]-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 99730650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).