methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate

C28H33N3O4 — CID 171771700

IUPACmethyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate
SMILESCC[C@@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)OC
InChIInChI=1S/C28H33N3O4/c1-4-28(2,27(32)33-3)34-19-21-18-26(20-9-7-10-23(17-20)35-22-13-14-22)31(29-21)25-12-6-5-11-24(25)30-15-8-16-30/h5-7,9-12,17-18,22H,4,8,13-16,19H2,1-3H3/t28-/m1/s1
InChIKeyCFTKMWRBXSENMW-MUUNZHRXSA-N
MW475.59 g/mol
LogP5.15
Rot. Bonds10

About methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate

methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate (PubChem CID 171771700) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate
PubChem CID171771700
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Namemethyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate
SMILESCC[C@@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)OC
InChIInChI=1S/C28H33N3O4/c1-4-28(2,27(32)33-3)34-19-21-18-26(20-9-7-10-23(17-20)35-22-13-14-22)31(29-21)25-12-6-5-11-24(25)30-15-8-16-30/h5-7,9-12,17-18,22H,4,8,13-16,19H2,1-3H3/t28-/m1/s1
InChIKeyCFTKMWRBXSENMW-MUUNZHRXSA-N
XLogP5.15
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate (CID 171771700) is methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate is CC[C@@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate?
The InChIKey is CFTKMWRBXSENMW-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-4-28(2,27(32)33-3)34-19-21-18-26(20-9-7-10-23(17-20)35-22-13-14-22)31(29-21)25-12-6-5-11-24(25)30-15-8-16-30/h5-7,9-12,17-18,22H,4,8,13-16,19H2,1-3H3/t28-/m1/s1.
What are the key properties of methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate?
methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate has a molecular weight of 475.59 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate is sourced from PubChem (CID 171771700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).