3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

C27H21Cl2FN4O4 — CID 11685444

IUPAC3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C27H21Cl2FN4O4/c28-21-10-5-18(13-22(21)29)23-14-24(27(38)32-20-8-6-19(30)7-9-20)34(33-23)15-16-1-3-17(4-2-16)26(37)31-12-11-25(35)36/h1-10,13-14H,11-12,15H2,(H,31,37)(H,32,38)(H,35,36)
InChIKeyPRQJHKVTGIJIKK-UHFFFAOYSA-N
MW555.39 g/mol
LogP5.50
Rot. Bonds9

About 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 11685444) has the molecular formula C27H21Cl2FN4O4 and a molecular weight of 555.39 g/mol. Its IUPAC name is 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID11685444
Molecular FormulaC27H21Cl2FN4O4
Molecular Weight555.39 g/mol
Exact Mass554.09
IUPAC Name3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C27H21Cl2FN4O4/c28-21-10-5-18(13-22(21)29)23-14-24(27(38)32-20-8-6-19(30)7-9-20)34(33-23)15-16-1-3-17(4-2-16)26(37)31-12-11-25(35)36/h1-10,13-14H,11-12,15H2,(H,31,37)(H,32,38)(H,35,36)
InChIKeyPRQJHKVTGIJIKK-UHFFFAOYSA-N
XLogP5.50
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.39
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[3-(3,5-difluorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11497317
3-[[4-[[3-(3,4-dichlorophenyl)-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11541331
3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid
CID 166202136
3-[[4-[[5-[3-(4-fluorophenyl)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 142930188
N-(4-cyclohexylphenyl)-3-(3,4-dichlorophenyl)-1-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]pyrazole-5-carboxamide
CID 11721429
3-[[4-[[3-(3,5-dichlorophenyl)-5-(4-ethylphenyl)pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 58626801
3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrazole-5-carbohydrazide
CID 91871484
3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid
CID 108808623
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-[5-(trifluoromethyl)-2,3-dihydro-1H-benzimidazol-2-yl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 143178148
1-(2-chlorophenyl)-N-(4-fluorophenyl)-3-phenylpyrazole-5-carboxamide
CID 4298131
3-(3,4-dichlorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513682

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid (CID 11685444) is 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(Cl)c(Cl)c3)cc2C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is PRQJHKVTGIJIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN4O4/c28-21-10-5-18(13-22(21)29)23-14-24(27(38)32-20-8-6-19(30)7-9-20)34(33-23)15-16-1-3-17(4-2-16)26(37)31-12-11-25(35)36/h1-10,13-14H,11-12,15H2,(H,31,37)(H,32,38)(H,35,36).
What are the key properties of 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 555.39 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)carbamoyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11685444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).