1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol

C27H35N3O4 — CID 46026158

IUPAC1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1
InChIInChI=1S/C27H35N3O4/c1-5-15-30(18-22(31)20-33-16-6-2)19-25-26(21-11-8-7-9-12-21)28-29(3)27(25)34-24-14-10-13-23(17-24)32-4/h6-14,17,22,31H,2,5,15-16,18-20H2,1,3-4H3
InChIKeyTWAVZDPQRIWTDA-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.66
Rot. Bonds14

About 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol

1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol (PubChem CID 46026158) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
PubChem CID46026158
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1
InChIInChI=1S/C27H35N3O4/c1-5-15-30(18-22(31)20-33-16-6-2)19-25-26(21-11-8-7-9-12-21)28-29(3)27(25)34-24-14-10-13-23(17-24)32-4/h6-14,17,22,31H,2,5,15-16,18-20H2,1,3-4H3
InChIKeyTWAVZDPQRIWTDA-UHFFFAOYSA-N
XLogP4.66
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 46026155
1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46026250
1-ethoxy-3-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 46026121
(2S)-1-methoxy-3-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218719
1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol
CID 46026455
(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93217225
(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hexan-2-ol
CID 93222991
(2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93218894
(2S)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 129421101
(2R)-1-[cyclopropyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93219972
(2R)-1-[furan-2-ylmethyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93218728
(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol
CID 93219785

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol (CID 46026158) is 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1.
What is the InChIKey of 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is TWAVZDPQRIWTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-5-15-30(18-22(31)20-33-16-6-2)19-25-26(21-11-8-7-9-12-21)28-29(3)27(25)34-24-14-10-13-23(17-24)32-4/h6-14,17,22,31H,2,5,15-16,18-20H2,1,3-4H3.
What are the key properties of 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol?
1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 465.59 g/mol, XLogP of 4.66, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 46026158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).