3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid

C24H23ClN4O2 — CID 25093260

IUPAC3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid
SMILESCc1nn(-c2cc(Cl)cc(CCC(=O)O)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIInChI=1S/C24H23ClN4O2/c1-15(18-6-4-3-5-7-18)27-23-13-22-21(14-26-23)16(2)28-29(22)20-11-17(8-9-24(30)31)10-19(25)12-20/h3-7,10-15H,8-9H2,1-2H3,(H,26,27)(H,30,31)/t15-/m0/s1
InChIKeyJZZXVHOSYLFGAM-HNNXBMFYSA-N
MW434.93 g/mol
LogP5.57
Rot. Bonds7

About 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid

3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid (PubChem CID 25093260) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid
PubChem CID25093260
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid
SMILESCc1nn(-c2cc(Cl)cc(CCC(=O)O)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12
InChIInChI=1S/C24H23ClN4O2/c1-15(18-6-4-3-5-7-18)27-23-13-22-21(14-26-23)16(2)28-29(22)20-11-17(8-9-24(30)31)10-19(25)12-20/h3-7,10-15H,8-9H2,1-2H3,(H,26,27)(H,30,31)/t15-/m0/s1
InChIKeyJZZXVHOSYLFGAM-HNNXBMFYSA-N
XLogP5.57
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid (CID 25093260) is 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid is Cc1nn(-c2cc(Cl)cc(CCC(=O)O)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12.
What is the InChIKey of 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid?
The InChIKey is JZZXVHOSYLFGAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-15(18-6-4-3-5-7-18)27-23-13-22-21(14-26-23)16(2)28-29(22)20-11-17(8-9-24(30)31)10-19(25)12-20/h3-7,10-15H,8-9H2,1-2H3,(H,26,27)(H,30,31)/t15-/m0/s1.
What are the key properties of 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid?
3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid has a molecular weight of 434.93 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[3-methyl-6-[[(1S)-1-phenylethyl]amino]pyrazolo[4,3-c]pyridin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 25093260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).