4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid

C41H39Cl3N6O6 — CID 160930765

IUPAC4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid
SMILESCc1cc(C(=O)O)ccc1C(CCC(=O)O)c1c(-c2ccccn2)nn(C)c1Cl.Cc1cc(Cl)ccc1C(CCC(=O)O)c1c(-c2ccccn2)nn(C)c1Cl
InChIInChI=1S/C21H20ClN3O4.C20H19Cl2N3O2/c1-12-11-13(21(28)29)6-7-14(12)15(8-9-17(26)27)18-19(24-25(2)20(18)22)16-5-3-4-10-23-16;1-12-11-13(21)6-7-14(12)15(8-9-17(26)27)18-19(24-25(2)20(18)22)16-5-3-4-10-23-16/h3-7,10-11,15H,8-9H2,1-2H3,(H,26,27)(H,28,29);3-7,10-11,15H,8-9H2,1-2H3,(H,26,27)
InChIKeySTFSRNGQZKHVJF-UHFFFAOYSA-N
MW818.16 g/mol
LogP9.23
Rot. Bonds13

About 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid

4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid (PubChem CID 160930765) has the molecular formula C41H39Cl3N6O6 and a molecular weight of 818.16 g/mol. Its IUPAC name is 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid
PubChem CID160930765
Molecular FormulaC41H39Cl3N6O6
Molecular Weight818.16 g/mol
Exact Mass816.20
IUPAC Name4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid
SMILESCc1cc(C(=O)O)ccc1C(CCC(=O)O)c1c(-c2ccccn2)nn(C)c1Cl.Cc1cc(Cl)ccc1C(CCC(=O)O)c1c(-c2ccccn2)nn(C)c1Cl
InChIInChI=1S/C21H20ClN3O4.C20H19Cl2N3O2/c1-12-11-13(21(28)29)6-7-14(12)15(8-9-17(26)27)18-19(24-25(2)20(18)22)16-5-3-4-10-23-16;1-12-11-13(21)6-7-14(12)15(8-9-17(26)27)18-19(24-25(2)20(18)22)16-5-3-4-10-23-16/h3-7,10-11,15H,8-9H2,1-2H3,(H,26,27)(H,28,29);3-7,10-11,15H,8-9H2,1-2H3,(H,26,27)
InChIKeySTFSRNGQZKHVJF-UHFFFAOYSA-N
XLogP9.23
TPSA173.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.16
LogP ≤ 59.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid with MolForge

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Related Compounds

5-(2'',4''-Dichloro-biphenyl-4-yl)-1-pyridin-2-ylmethyl-1H-pyrazole-3-carboxylic acid
CID 44311666
4-[1-[(6-Chloro-2-fluoro-3-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73297117
4-[1-(6-Chloroisoquinolin-4-yl)triazol-4-yl]benzoic acid
CID 162645051
4-[1-[6-(4-Chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162651693
4-[1-[(5-Chloro-2-cyanophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73297115
4-[1-[6-(3-Chlorophenyl)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 172453841
4-[1-[(2-Chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 118259250
4-[1-[(2-Chloro-6-methylphenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
CID 126500504
4-[2-(3-Chloro-5-methylphenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid
CID 166128261
4-[2-(3-Chloro-5-fluorophenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid
CID 166128318
4-[2-[3-Chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid
CID 166128343
2-Cyclopentyl-4-[2-(3,5-dichlorophenyl)-6-fluoropyrazolo[4,3-b]pyridin-7-yl]benzoic acid
CID 166128357

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid?
The IUPAC name of 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid (CID 160930765) is 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid is Cc1cc(C(=O)O)ccc1C(CCC(=O)O)c1c(-c2ccccn2)nn(C)c1Cl.Cc1cc(Cl)ccc1C(CCC(=O)O)c1c(-c2ccccn2)nn(C)c1Cl.
What is the InChIKey of 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid?
The InChIKey is STFSRNGQZKHVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4.C20H19Cl2N3O2/c1-12-11-13(21(28)29)6-7-14(12)15(8-9-17(26)27)18-19(24-25(2)20(18)22)16-5-3-4-10-23-16;1-12-11-13(21)6-7-14(12)15(8-9-17(26)27)18-19(24-25(2)20(18)22)16-5-3-4-10-23-16/h3-7,10-11,15H,8-9H2,1-2H3,(H,26,27)(H,28,29);3-7,10-11,15H,8-9H2,1-2H3,(H,26,27).
What are the key properties of 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid?
4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid has a molecular weight of 818.16 g/mol, XLogP of 9.23, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;4-(4-chloro-2-methylphenyl)-4-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 160930765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).