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

C26H32ClN3O4 — CID 93217958

IUPAC(2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C26H32ClN3O4/c1-4-15-33-19-23(31)17-29(14-16-32-3)18-25-20(2)28-30(22-8-6-5-7-9-22)26(25)34-24-12-10-21(27)11-13-24/h4-13,23,31H,1,14-19H2,2-3H3/t23-/m1/s1
InChIKeyJHFRZGOUIDOGIP-HSZRJFAPSA-N
MW486.01 g/mol
LogP4.64
Rot. Bonds14

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

(2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93217958) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is (2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
PubChem CID93217958
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Name(2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C26H32ClN3O4/c1-4-15-33-19-23(31)17-29(14-16-32-3)18-25-20(2)28-30(22-8-6-5-7-9-22)26(25)34-24-12-10-21(27)11-13-24/h4-13,23,31H,1,14-19H2,2-3H3/t23-/m1/s1
InChIKeyJHFRZGOUIDOGIP-HSZRJFAPSA-N
XLogP4.64
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 54.64
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'}

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Related Compounds

(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230659
(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 93220087
(2S)-1-methoxy-3-[2-methoxyethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93230561
(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-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230979
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol
CID 93230543
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 42843048
(2S)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93227407
(2R)-1-ethoxy-3-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218376
(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93230281
1-ethoxy-3-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 46032055
(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93217907

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol (CID 93217958) is (2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1.
What is the InChIKey of (2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is JHFRZGOUIDOGIP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-4-15-33-19-23(31)17-29(14-16-32-3)18-25-20(2)28-30(22-8-6-5-7-9-22)26(25)34-24-12-10-21(27)11-13-24/h4-13,23,31H,1,14-19H2,2-3H3/t23-/m1/s1.
What are the key properties of (2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
(2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 486.01 g/mol, XLogP of 4.64, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93217958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).