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

C26H30ClN3O4 — CID 93217907

IUPAC(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl
InChIInChI=1S/C26H30ClN3O4/c1-4-15-33-19-22(31)17-29(14-16-32-3)18-23-20(2)28-30(21-10-6-5-7-11-21)26(23)34-25-13-9-8-12-24(25)27/h1,5-13,22,31H,14-19H2,2-3H3/t22-/m1/s1
InChIKeyUUXVPTDCMMNOKW-JOCHJYFZSA-N
MW484.00 g/mol
LogP4.09
Rot. Bonds13

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

(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93217907) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93217907
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Name(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl
InChIInChI=1S/C26H30ClN3O4/c1-4-15-33-19-22(31)17-29(14-16-32-3)18-23-20(2)28-30(21-10-6-5-7-11-21)26(23)34-25-13-9-8-12-24(25)27/h1,5-13,22,31H,14-19H2,2-3H3/t22-/m1/s1
InChIKeyUUXVPTDCMMNOKW-JOCHJYFZSA-N
XLogP4.09
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93218244
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93218116
1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
CID 46025784
(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93217890
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93218372
(2R)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93218223
1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46026572
1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46032025
(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 93230343
(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol
CID 93218118
(2S)-1-methoxy-3-[2-methoxyethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93230561
(2R)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93217958

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 93217907) is (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl.
What is the InChIKey of (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is UUXVPTDCMMNOKW-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-4-15-33-19-22(31)17-29(14-16-32-3)18-23-20(2)28-30(21-10-6-5-7-11-21)26(23)34-25-13-9-8-12-24(25)27/h1,5-13,22,31H,14-19H2,2-3H3/t22-/m1/s1.
What are the key properties of (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 484.00 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93217907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).