(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol

C27H36FN3O4 — CID 93230649

IUPAC(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCOCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H](O)COCC(C)C
InChIInChI=1S/C27H36FN3O4/c1-20(2)18-34-19-24(32)16-30(13-14-33-4)17-26-21(3)29-31(23-10-6-5-7-11-23)27(26)35-25-12-8-9-22(28)15-25/h5-12,15,20,24,32H,13-14,16-19H2,1-4H3/t24-/m0/s1
InChIKeyPJBZIHRQWVVITP-DEOSSOPVSA-N
MW485.60 g/mol
LogP4.59
Rot. Bonds14

About (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol

(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93230649) has the molecular formula C27H36FN3O4 and a molecular weight of 485.60 g/mol. Its IUPAC name is (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID93230649
Molecular FormulaC27H36FN3O4
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Name(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCOCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H](O)COCC(C)C
InChIInChI=1S/C27H36FN3O4/c1-20(2)18-34-19-24(32)16-30(13-14-33-4)17-26-21(3)29-31(23-10-6-5-7-11-23)27(26)35-25-12-8-9-22(28)15-25/h5-12,15,20,24,32H,13-14,16-19H2,1-4H3/t24-/m0/s1
InChIKeyPJBZIHRQWVVITP-DEOSSOPVSA-N
XLogP4.59
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93230644
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230659
1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46032025
(2R)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230979
(2R)-1-ethoxy-3-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218376
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol
CID 42843180
(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93230632
(2R)-1-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218014
(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 93230666
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93218362
1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 42843163
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93218372

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol (CID 93230649) is (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol is COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H](O)COCC(C)C.
What is the InChIKey of (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is PJBZIHRQWVVITP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36FN3O4/c1-20(2)18-34-19-24(32)16-30(13-14-33-4)17-26-21(3)29-31(23-10-6-5-7-11-23)27(26)35-25-12-8-9-22(28)15-25/h5-12,15,20,24,32H,13-14,16-19H2,1-4H3/t24-/m0/s1.
What are the key properties of (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 485.60 g/mol, XLogP of 4.59, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93230649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).