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

C27H35N3O5 — CID 46026250

IUPAC1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1
InChIInChI=1S/C27H35N3O5/c1-5-16-34-20-22(31)18-30(15-17-32-3)19-25-26(21-9-7-6-8-10-21)28-29(2)27(25)35-24-13-11-23(33-4)12-14-24/h5-14,22,31H,1,15-20H2,2-4H3
InChIKeyISRWYTLGUBDYNC-UHFFFAOYSA-N
MW481.59 g/mol
LogP3.90
Rot. Bonds15

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

1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 46026250) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID46026250
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1
InChIInChI=1S/C27H35N3O5/c1-5-16-34-20-22(31)18-30(15-17-32-3)19-25-26(21-9-7-6-8-10-21)28-29(2)27(25)35-24-13-11-23(33-4)12-14-24/h5-14,22,31H,1,15-20H2,2-4H3
InChIKeyISRWYTLGUBDYNC-UHFFFAOYSA-N
XLogP3.90
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 46026158
(2S)-1-methoxy-3-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218719
1-ethoxy-3-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 46026121
1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol
CID 46026075
(2S)-1-[2-methoxyethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93224108
1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46026233
(2R)-1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
CID 93218572
(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-(2-methylpropyl)amino]hex-5-en-2-ol
CID 93219118
(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hexan-2-ol
CID 93222991
(2R)-1-[cyclopropyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93219972
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol
CID 42843240

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 46026250) is 1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1.
What is the InChIKey of 1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is ISRWYTLGUBDYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-5-16-34-20-22(31)18-30(15-17-32-3)19-25-26(21-9-7-6-8-10-21)28-29(2)27(25)35-24-13-11-23(33-4)12-14-24/h5-14,22,31H,1,15-20H2,2-4H3.
What are the key properties of 1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 481.59 g/mol, XLogP of 3.90, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 46026250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).