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

C44H44Cl2N6O8 — CID 158826590

IUPAC4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate
SMILESCOC(=O)CCC(c1ccc(C(=O)OC)cc1C)c1c(-c2ccccn2)nn(C)c1Cl.Cc1cc(C(=O)O)ccc1C(CCC(=O)O)c1c(-c2ccccn2)nn(C)c1Cl
InChIInChI=1S/C23H24ClN3O4.C21H20ClN3O4/c1-14-13-15(23(29)31-4)8-9-16(14)17(10-11-19(28)30-3)20-21(26-27(2)22(20)24)18-7-5-6-12-25-18;1-12-11-13(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/h5-9,12-13,17H,10-11H2,1-4H3;3-7,10-11,15H,8-9H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyIWNKPWPCONRSFZ-UHFFFAOYSA-N
MW855.78 g/mol
LogP8.45
Rot. Bonds14

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

4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate (PubChem CID 158826590) has the molecular formula C44H44Cl2N6O8 and a molecular weight of 855.78 g/mol. Its IUPAC name is 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate.

Molecular Properties

Compound Name4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate
PubChem CID158826590
Molecular FormulaC44H44Cl2N6O8
Molecular Weight855.78 g/mol
Exact Mass854.26
IUPAC Name4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate
SMILESCOC(=O)CCC(c1ccc(C(=O)OC)cc1C)c1c(-c2ccccn2)nn(C)c1Cl.Cc1cc(C(=O)O)ccc1C(CCC(=O)O)c1c(-c2ccccn2)nn(C)c1Cl
InChIInChI=1S/C23H24ClN3O4.C21H20ClN3O4/c1-14-13-15(23(29)31-4)8-9-16(14)17(10-11-19(28)30-3)20-21(26-27(2)22(20)24)18-7-5-6-12-25-18;1-12-11-13(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/h5-9,12-13,17H,10-11H2,1-4H3;3-7,10-11,15H,8-9H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyIWNKPWPCONRSFZ-UHFFFAOYSA-N
XLogP8.45
TPSA188.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.78
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Related Compounds

Lithium;2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoic acid;methane;methyl 2-chloro-5-[3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]benzoate;hydroxide
CID 157927892
Sodium;2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;ethyl 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylate;hydroxide
CID 158153379
4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid
CID 167421487
4-[1-[(1R)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-(1-methylpyrazol-3-yl)ethyl]pyrazol-4-yl]benzoic acid
CID 167421801
4-[1-[(1S)-1-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-2-pyridinyl]-2-(4-fluoropyrazol-1-yl)ethyl]pyrazol-4-yl]benzoic acid
CID 167422395
4-(4-(3-(pyridin-2-yl)-1-trityl-1H-pyrazol-4-yl)pyridin-2-yl)benzoic acid
CID 11599583
4-[4-[1-Methyl-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]benzoic acid
CID 58612141
4-{4-[3-(6-Methylpyridin-2-yl)-1-trityl-1H-pyrazol-4-yl]pyridin-2-yl}-benzoic acid
CID 58612151
methyl 4-(4-(3-(pyridin-2-yl)-1-trityl-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
CID 60087877
ethyl 2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate
CID 67269475
Ethyl 2-[2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoate
CID 67269476
2-[(E)-2-(5-chloro-1-methyl-3-pyridin-3-ylpyrazol-4-yl)ethenyl]benzoic acid
CID 67269921

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;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate?
The IUPAC name of 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate (CID 158826590) is 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate.
What is the SMILES notation for 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate?
The canonical SMILES for 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate is COC(=O)CCC(c1ccc(C(=O)OC)cc1C)c1c(-c2ccccn2)nn(C)c1Cl.Cc1cc(C(=O)O)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;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate?
The InChIKey is IWNKPWPCONRSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4.C21H20ClN3O4/c1-14-13-15(23(29)31-4)8-9-16(14)17(10-11-19(28)30-3)20-21(26-27(2)22(20)24)18-7-5-6-12-25-18;1-12-11-13(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/h5-9,12-13,17H,10-11H2,1-4H3;3-7,10-11,15H,8-9H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate?
4-[3-carboxy-1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)propyl]-3-methylbenzoic acid;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate has a molecular weight of 855.78 g/mol, XLogP of 8.45, 14 rotatable bonds, 2 hydrogen bond donors, and 12 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;methyl 4-[1-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)-4-methoxy-4-oxobutyl]-3-methylbenzoate is sourced from PubChem (CID 158826590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).