1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

C25H27N3O6S — CID 155884479

IUPAC1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1C
InChIInChI=1S/C25H27N3O6S/c1-14-10-15(2)17(4)24(16(14)3)35(33,34)27(13-22(29)30)19-6-5-7-20(11-19)28-23(18-8-9-18)21(12-26-28)25(31)32/h5-7,10-12,18H,8-9,13H2,1-4H3,(H,29,30)(H,31,32)
InChIKeySAPJYRTVXRKYMQ-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.96
Rot. Bonds8

About 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (PubChem CID 155884479) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
PubChem CID155884479
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1C
InChIInChI=1S/C25H27N3O6S/c1-14-10-15(2)17(4)24(16(14)3)35(33,34)27(13-22(29)30)19-6-5-7-20(11-19)28-23(18-8-9-18)21(12-26-28)25(31)32/h5-7,10-12,18H,8-9,13H2,1-4H3,(H,29,30)(H,31,32)
InChIKeySAPJYRTVXRKYMQ-UHFFFAOYSA-N
XLogP3.96
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 155884477
5-cyclohexyl-1-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 82361438
2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid
CID 119172518
1-(3-cyanophenyl)-5-cyclopropylpyrazole-4-carboxylic acid
CID 43542935
5-cyclopropyl-1-[3-[(1R)-3-(dimethylcarbamoyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid
CID 139318399
5-cyclopropyl-1-(3,4-dichlorophenyl)pyrazole-4-carboxylic acid
CID 28606372
5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 63173747
5-cyclopropyl-1-[3-[3-(oxolan-2-yl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754536
5-cyclopropyl-1-[3-[3-(2-propylpiperidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid
CID 126749382
1-[3-[3-[cyclopentylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 126754599
5-cyclopropyl-1-[3-[3-(2,2-dimethylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid
CID 126749394
5-cyclohexyl-1-(2-methylphenyl)pyrazole-4-carboxylic acid
CID 82361439

Frequently Asked Questions

What is the IUPAC name of 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (CID 155884479) is 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is Cc1cc(C)c(C)c(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1C.
What is the InChIKey of 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The InChIKey is SAPJYRTVXRKYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-14-10-15(2)17(4)24(16(14)3)35(33,34)27(13-22(29)30)19-6-5-7-20(11-19)28-23(18-8-9-18)21(12-26-28)25(31)32/h5-7,10-12,18H,8-9,13H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid has a molecular weight of 497.57 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is sourced from PubChem (CID 155884479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).