4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C21H19N7O4S — CID 2284170

IUPAC4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCc1c(NC(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19N7O4S/c1-13-18(19(30)28(26(13)2)16-6-4-3-5-7-16)22-17(29)12-33-21-23-24-25-27(21)15-10-8-14(9-11-15)20(31)32/h3-11H,12H2,1-2H3,(H,22,29)(H,31,32)
InChIKeyNXWIYACKYHHXHV-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.89
Rot. Bonds7

About 4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 2284170) has the molecular formula C21H19N7O4S and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID2284170
Molecular FormulaC21H19N7O4S
Molecular Weight465.50 g/mol
Exact Mass465.12
IUPAC Name4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCc1c(NC(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19N7O4S/c1-13-18(19(30)28(26(13)2)16-6-4-3-5-7-16)22-17(29)12-33-21-23-24-25-27(21)15-10-8-14(9-11-15)20(31)32/h3-11H,12H2,1-2H3,(H,22,29)(H,31,32)
InChIKeyNXWIYACKYHHXHV-UHFFFAOYSA-N
XLogP1.89
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 2284170) is 4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is Cc1c(NC(=O)CSc2nnnn2-c2ccc(C(=O)O)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is NXWIYACKYHHXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O4S/c1-13-18(19(30)28(26(13)2)16-6-4-3-5-7-16)22-17(29)12-33-21-23-24-25-27(21)15-10-8-14(9-11-15)20(31)32/h3-11H,12H2,1-2H3,(H,22,29)(H,31,32).
What are the key properties of 4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 465.50 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 2284170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).