1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

C22H21N3O7S — CID 155884477

IUPAC1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1
InChIInChI=1S/C22H21N3O7S/c1-32-17-6-3-7-18(11-17)33(30,31)24(13-20(26)27)15-4-2-5-16(10-15)25-21(14-8-9-14)19(12-23-25)22(28)29/h2-7,10-12,14H,8-9,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyIKOZRUPTCUYLEM-UHFFFAOYSA-N
MW471.49 g/mol
LogP2.74
Rot. Bonds9

About 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (PubChem CID 155884477) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
PubChem CID155884477
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1
InChIInChI=1S/C22H21N3O7S/c1-32-17-6-3-7-18(11-17)33(30,31)24(13-20(26)27)15-4-2-5-16(10-15)25-21(14-8-9-14)19(12-23-25)22(28)29/h2-7,10-12,14H,8-9,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyIKOZRUPTCUYLEM-UHFFFAOYSA-N
XLogP2.74
TPSA139.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 155884479
5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 63173747
1-(3-cyanophenyl)-5-cyclopropylpyrazole-4-carboxylic acid
CID 43542935
5-cyclopropyl-1-(3,4-dichlorophenyl)pyrazole-4-carboxylic acid
CID 28606372
5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 114797921
2-[[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]-methylamino]acetic acid
CID 119172518
N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide
CID 6965698
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-ethylacetamide
CID 3139093
5-cyclopropyl-1-[3-[3-(oxolan-2-yl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754536
3-[3-(5-cyclopropyl-4-methoxycarbonylpyrazol-1-yl)phenyl]-2-fluorobenzoic acid
CID 126754407
tert-butyl 4-[4-[(3-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 46281317
N-cyclobutyl-N-(3-hydroxypropyl)-3-methoxybenzenesulfonamide
CID 102867487

Frequently Asked Questions

What is the IUPAC name of 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (CID 155884477) is 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is COc1cccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1.
What is the InChIKey of 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The InChIKey is IKOZRUPTCUYLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-32-17-6-3-7-18(11-17)33(30,31)24(13-20(26)27)15-4-2-5-16(10-15)25-21(14-8-9-14)19(12-23-25)22(28)29/h2-7,10-12,14H,8-9,13H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid has a molecular weight of 471.49 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[carboxymethyl-(3-methoxyphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is sourced from PubChem (CID 155884477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).