3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C31H24Cl3N3O3 — CID 11527207

IUPAC3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C31H24Cl3N3O3/c1-18(19-2-4-20(5-3-19)31(40)35-11-10-30(38)39)37-29(17-28(36-37)24-14-26(33)16-27(34)15-24)23-7-6-22-13-25(32)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,35,40)(H,38,39)/t18-/m0/s1
InChIKeyICARRUHVPUOWDW-SFHVURJKSA-N
MW592.91 g/mol
LogP8.14
Rot. Bonds8

About 3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 11527207) has the molecular formula C31H24Cl3N3O3 and a molecular weight of 592.91 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID11527207
Molecular FormulaC31H24Cl3N3O3
Molecular Weight592.91 g/mol
Exact Mass591.09
IUPAC Name3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(Cl)ccc2c1
InChIInChI=1S/C31H24Cl3N3O3/c1-18(19-2-4-20(5-3-19)31(40)35-11-10-30(38)39)37-29(17-28(36-37)24-14-26(33)16-27(34)15-24)23-7-6-22-13-25(32)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,35,40)(H,38,39)/t18-/m0/s1
InChIKeyICARRUHVPUOWDW-SFHVURJKSA-N
XLogP8.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.91
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[7-(trifluoromethyl)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11614281
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 135972943
3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)quinolin-3-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11707264
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(5-methoxy-1H-indol-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 135972937
3-[[5-[1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)pyrazol-1-yl]ethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68899917
3-[[4-[1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)-3H-indol-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 11606918
3-[[4-[1-[3-(3,5-dichlorophenyl)-4-methyl-5-phenylpyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 141465320
3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
3-[[4-[[3-(3-chloro-5-methylphenyl)-5-(4-methoxyphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930209
3-[[4-[[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-4-(trifluoromethyl)pyrazol-1-yl]-phenylmethyl]benzoyl]amino]propanoic acid
CID 175125229
4-[1-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]-N-(3-oxopropyl)benzamide
CID 146506675
3-[[4-[1-[5-(2,4-dichlorophenyl)indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304157

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 11527207) is 3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(Cl)ccc2c1.
What is the InChIKey of 3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is ICARRUHVPUOWDW-SFHVURJKSA-N. The full InChI is InChI=1S/C31H24Cl3N3O3/c1-18(19-2-4-20(5-3-19)31(40)35-11-10-30(38)39)37-29(17-28(36-37)24-14-26(33)16-27(34)15-24)23-7-6-22-13-25(32)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,35,40)(H,38,39)/t18-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 592.91 g/mol, XLogP of 8.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-1-[5-(6-chloronaphthalen-2-yl)-3-(3,5-dichlorophenyl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11527207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).