1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

C21H20N4O5S — CID 164614771

IUPAC1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESNC(=O)CN(c1cccc(-n2ncc(C(=O)O)c2C2CC2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N4O5S/c22-19(26)13-24(31(29,30)17-7-2-1-3-8-17)15-5-4-6-16(11-15)25-20(14-9-10-14)18(12-23-25)21(27)28/h1-8,11-12,14H,9-10,13H2,(H2,22,26)(H,27,28)
InChIKeyGYFMCCVPZGXQPI-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.13
Rot. Bonds8

About 1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (PubChem CID 164614771) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
PubChem CID164614771
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESNC(=O)CN(c1cccc(-n2ncc(C(=O)O)c2C2CC2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N4O5S/c22-19(26)13-24(31(29,30)17-7-2-1-3-8-17)15-5-4-6-16(11-15)25-20(14-9-10-14)18(12-23-25)21(27)28/h1-8,11-12,14H,9-10,13H2,(H2,22,26)(H,27,28)
InChIKeyGYFMCCVPZGXQPI-UHFFFAOYSA-N
XLogP2.13
TPSA135.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (CID 164614771) is 1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is NC(=O)CN(c1cccc(-n2ncc(C(=O)O)c2C2CC2)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The InChIKey is GYFMCCVPZGXQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c22-19(26)13-24(31(29,30)17-7-2-1-3-8-17)15-5-4-6-16(11-15)25-20(14-9-10-14)18(12-23-25)21(27)28/h1-8,11-12,14H,9-10,13H2,(H2,22,26)(H,27,28).
What are the key properties of 1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
1-[3-[(2-amino-2-oxoethyl)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid has a molecular weight of 440.48 g/mol, XLogP of 2.13, 8 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)-(benzenesulfonyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is sourced from PubChem (CID 164614771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).