1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol

C26H32FN3O3 — CID 46030244

IUPAC1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C(C)C
InChIInChI=1S/C26H32FN3O3/c1-5-15-32-18-22(31)16-29(19(2)3)17-23-20(4)28-30(21-11-7-6-8-12-21)26(23)33-25-14-10-9-13-24(25)27/h5-14,19,22,31H,1,15-18H2,2-4H3
InChIKeyCJUFGRZUZZHILO-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.89
Rot. Bonds12

About 1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol

1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol (PubChem CID 46030244) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
PubChem CID46030244
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C(C)C
InChIInChI=1S/C26H32FN3O3/c1-5-15-32-18-22(31)16-29(19(2)3)17-23-20(4)28-30(21-11-7-6-8-12-21)26(23)33-25-14-10-9-13-24(25)27/h5-14,19,22,31H,1,15-18H2,2-4H3
InChIKeyCJUFGRZUZZHILO-UHFFFAOYSA-N
XLogP4.89
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.89
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'}

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Related Compounds

(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93230281
(2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93230934
(2R)-1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93227431
(2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93230994
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 46025533
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93217385
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230389
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93217395
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 99731404
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 42843048
(2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230371
(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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol (CID 46030244) is 1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C(C)C.
What is the InChIKey of 1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is CJUFGRZUZZHILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-5-15-32-18-22(31)16-29(19(2)3)17-23-20(4)28-30(21-11-7-6-8-12-21)26(23)33-25-14-10-9-13-24(25)27/h5-14,19,22,31H,1,15-18H2,2-4H3.
What are the key properties of 1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol?
1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 453.56 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 46030244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).