1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol

C27H35N3O4 — CID 42844308

IUPAC1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1
InChIInChI=1S/C27H35N3O4/c1-6-25-24(19-29(17-18-32-4)20-27(3,31)7-2)26(30(28-25)21-11-9-8-10-12-21)34-23-15-13-22(33-5)14-16-23/h7-16,31H,2,6,17-20H2,1,3-5H3
InChIKeyNOAZMNBOSUGPLY-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.62
Rot. Bonds13

About 1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol

1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol (PubChem CID 42844308) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol
PubChem CID42844308
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1
InChIInChI=1S/C27H35N3O4/c1-6-25-24(19-29(17-18-32-4)20-27(3,31)7-2)26(30(28-25)21-11-9-8-10-12-21)34-23-15-13-22(33-5)14-16-23/h7-16,31H,2,6,17-20H2,1,3-5H3
InChIKeyNOAZMNBOSUGPLY-UHFFFAOYSA-N
XLogP4.62
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol
CID 42843272
(2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
CID 93217743
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93217696
(2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93217739
1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 46029406
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 46025753
1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]hexan-2-ol
CID 46028267
(2S)-1-[2-methoxyethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93217528
(2R)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-methylbut-3-en-2-ol
CID 93227571
(2S)-1-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93224483
(2R)-1-ethoxy-3-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93217572
1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol
CID 42845321

Frequently Asked Questions

What is the IUPAC name of 1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol?
The IUPAC name of 1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol (CID 42844308) is 1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol.
What is the SMILES notation for 1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol?
The canonical SMILES for 1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol is C=CC(C)(O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1.
What is the InChIKey of 1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol?
The InChIKey is NOAZMNBOSUGPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-6-25-24(19-29(17-18-32-4)20-27(3,31)7-2)26(30(28-25)21-11-9-8-10-12-21)34-23-15-13-22(33-5)14-16-23/h7-16,31H,2,6,17-20H2,1,3-5H3.
What are the key properties of 1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol?
1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol has a molecular weight of 465.59 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 42844308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).