(2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

C25H27ClN4O3 — CID 134587096

IUPAC(2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCCn1ncc2ccc(-c3cc(CO[C@@](C)(CC)C(=O)O)nn3Cc3ccccc3Cl)cc21
InChIInChI=1S/C25H27ClN4O3/c1-4-25(3,24(31)32)33-16-20-13-23(30(28-20)15-19-8-6-7-9-21(19)26)17-10-11-18-14-27-29(5-2)22(18)12-17/h6-14H,4-5,15-16H2,1-3H3,(H,31,32)/t25-/m0/s1
InChIKeyHOVFXPXLAFAXCW-VWLOTQADSA-N
MW466.97 g/mol
LogP5.39
Rot. Bonds9

About (2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

(2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (PubChem CID 134587096) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is (2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
PubChem CID134587096
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Name(2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCCn1ncc2ccc(-c3cc(CO[C@@](C)(CC)C(=O)O)nn3Cc3ccccc3Cl)cc21
InChIInChI=1S/C25H27ClN4O3/c1-4-25(3,24(31)32)33-16-20-13-23(30(28-20)15-19-8-6-7-9-21(19)26)17-10-11-18-14-27-29(5-2)22(18)12-17/h6-14H,4-5,15-16H2,1-3H3,(H,31,32)/t25-/m0/s1
InChIKeyHOVFXPXLAFAXCW-VWLOTQADSA-N
XLogP5.39
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (CID 134587096) is (2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is CCn1ncc2ccc(-c3cc(CO[C@@](C)(CC)C(=O)O)nn3Cc3ccccc3Cl)cc21.
What is the InChIKey of (2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The InChIKey is HOVFXPXLAFAXCW-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-4-25(3,24(31)32)33-16-20-13-23(30(28-20)15-19-8-6-7-9-21(19)26)17-10-11-18-14-27-29(5-2)22(18)12-17/h6-14H,4-5,15-16H2,1-3H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
(2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid has a molecular weight of 466.97 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is sourced from PubChem (CID 134587096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).