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

C27H33N3O5 — CID 93218244

IUPAC(2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC
InChIInChI=1S/C27H33N3O5/c1-5-16-34-20-23(31)18-29(15-17-32-3)19-24-21(2)28-30(22-11-7-6-8-12-22)27(24)35-26-14-10-9-13-25(26)33-4/h1,6-14,23,31H,15-20H2,2-4H3/t23-/m0/s1
InChIKeyCLMSOCICSIBJTK-QHCPKHFHSA-N
MW479.58 g/mol
LogP3.44
Rot. Bonds14

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

(2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93218244) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93218244
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name(2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC
InChIInChI=1S/C27H33N3O5/c1-5-16-34-20-23(31)18-29(15-17-32-3)19-24-21(2)28-30(22-11-7-6-8-12-22)27(24)35-26-14-10-9-13-25(26)33-4/h1,6-14,23,31H,15-20H2,2-4H3/t23-/m0/s1
InChIKeyCLMSOCICSIBJTK-QHCPKHFHSA-N
XLogP3.44
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93217907
(2R)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93218223
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93218116
(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-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93217395
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 42843048
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98630862
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
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217441
(2S)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217442

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 93218244) is (2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC.
What is the InChIKey of (2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is CLMSOCICSIBJTK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-5-16-34-20-23(31)18-29(15-17-32-3)19-24-21(2)28-30(22-11-7-6-8-12-22)27(24)35-26-14-10-9-13-25(26)33-4/h1,6-14,23,31H,15-20H2,2-4H3/t23-/m0/s1.
What are the key properties of (2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 479.58 g/mol, XLogP of 3.44, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93218244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).