1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid

C31H32N4O5S — CID 164613665

IUPAC1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)N(CC(N)=O)c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3ccccc3)c2)c1C
InChIInChI=1S/C31H32N4O5S/c1-18-13-19(2)21(4)30(20(18)3)41(39,40)34(17-28(32)36)23-11-8-12-24(14-23)35-29(27(16-33-35)31(37)38)26-15-25(26)22-9-6-5-7-10-22/h5-14,16,25-26H,15,17H2,1-4H3,(H2,32,36)(H,37,38)/t25-,26+/m0/s1
InChIKeyZCGYURKHEKQNGR-IZZNHLLZSA-N
MW572.69 g/mol
LogP4.76
Rot. Bonds9

About 1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid

1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 164613665) has the molecular formula C31H32N4O5S and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
PubChem CID164613665
Molecular FormulaC31H32N4O5S
Molecular Weight572.69 g/mol
Exact Mass572.21
IUPAC Name1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)N(CC(N)=O)c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3ccccc3)c2)c1C
InChIInChI=1S/C31H32N4O5S/c1-18-13-19(2)21(4)30(20(18)3)41(39,40)34(17-28(32)36)23-11-8-12-24(14-23)35-29(27(16-33-35)31(37)38)26-15-25(26)22-9-6-5-7-10-22/h5-14,16,25-26H,15,17H2,1-4H3,(H2,32,36)(H,37,38)/t25-,26+/m0/s1
InChIKeyZCGYURKHEKQNGR-IZZNHLLZSA-N
XLogP4.76
TPSA135.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
CID 155884473
5-Cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
CID 155884479
3-Cyclopropyl-5-[[2'-(phenylcarbonylaminosulfonyl)-1,1'-biphenyl-4-yl]methyl]-1-propyl-1H-pyrazole-4-carboxylic acid
CID 10530556
5-Cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
CID 155884478
5-Cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
CID 155884481
1-[3-[Carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 164608994
1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
CID 164609848
1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
CID 164610860
1-[3-[(2-Amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 164614771
1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
CID 164618044
5-[(1S,2S)-2-phenylcyclopropyl]-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
CID 164613202
1-[3-(benzenesulfonamido)phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
CID 164613405

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (CID 164613665) is 1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is Cc1cc(C)c(C)c(S(=O)(=O)N(CC(N)=O)c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3ccccc3)c2)c1C.
What is the InChIKey of 1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is ZCGYURKHEKQNGR-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H32N4O5S/c1-18-13-19(2)21(4)30(20(18)3)41(39,40)34(17-28(32)36)23-11-8-12-24(14-23)35-29(27(16-33-35)31(37)38)26-15-25(26)22-9-6-5-7-10-22/h5-14,16,25-26H,15,17H2,1-4H3,(H2,32,36)(H,37,38)/t25-,26+/m0/s1.
What are the key properties of 1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 572.69 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 164613665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).