1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

C28H35N3O4 — CID 46026206

IUPAC1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C(C)CC
InChIInChI=1S/C28H35N3O4/c1-6-17-34-20-23(32)18-31(21(3)7-2)19-24-27(22-13-9-8-10-14-22)29-30(4)28(24)35-26-16-12-11-15-25(26)33-5/h1,8-16,21,23,32H,7,17-20H2,2-5H3
InChIKeyVVAKLWUEPGMVDB-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.50
Rot. Bonds13

About 1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 46026206) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID46026206
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C(C)CC
InChIInChI=1S/C28H35N3O4/c1-6-17-34-20-23(32)18-31(21(3)7-2)19-24-27(22-13-9-8-10-14-22)29-30(4)28(24)35-26-16-12-11-15-25(26)33-5/h1,8-16,21,23,32H,7,17-20H2,2-5H3
InChIKeyVVAKLWUEPGMVDB-UHFFFAOYSA-N
XLogP4.50
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-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

(2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93219022
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
CID 93222829
(2S)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
CID 99732788
(2R)-1-[[(2R)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93219000
(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93217227
1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 46029229
1-[butan-2-yl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46026269
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93217395
1-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 46026210
(2R)-1-butoxy-3-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93222834
1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol
CID 46026180
(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93224584

Frequently Asked Questions

What is the IUPAC name of 1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 46026206) is 1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C(C)CC.
What is the InChIKey of 1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is VVAKLWUEPGMVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-6-17-34-20-23(32)18-31(21(3)7-2)19-24-27(22-13-9-8-10-14-22)29-30(4)28(24)35-26-16-12-11-15-25(26)33-5/h1,8-16,21,23,32H,7,17-20H2,2-5H3.
What are the key properties of 1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 477.61 g/mol, XLogP of 4.50, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butan-2-yl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 46026206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).