(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide

C23H27N5O4S — CID 2116996

IUPAC(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide
SMILESCc1c([N-]S(=O)(=O)c2cccc(C(=O)N3CC[NH+](C)CC3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H26N5O4S/c1-17-21(23(30)28(26(17)3)19-9-5-4-6-10-19)24-33(31,32)20-11-7-8-18(16-20)22(29)27-14-12-25(2)13-15-27/h4-11,16H,12-15H2,1-3H3/q-1/p+1
InChIKeyYSHFFAYQZAYIDM-UHFFFAOYSA-O
MW469.57 g/mol
LogP0.85
Rot. Bonds5

About (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide

(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide (PubChem CID 2116996) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide.

Molecular Properties

Compound Name(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide
PubChem CID2116996
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide
SMILESCc1c([N-]S(=O)(=O)c2cccc(C(=O)N3CC[NH+](C)CC3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H26N5O4S/c1-17-21(23(30)28(26(17)3)19-9-5-4-6-10-19)24-33(31,32)20-11-7-8-18(16-20)22(29)27-14-12-25(2)13-15-27/h4-11,16H,12-15H2,1-3H3/q-1/p+1
InChIKeyYSHFFAYQZAYIDM-UHFFFAOYSA-O
XLogP0.85
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide?
The IUPAC name of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide (CID 2116996) is (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide.
What is the SMILES notation for (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide?
The canonical SMILES for (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide is Cc1c([N-]S(=O)(=O)c2cccc(C(=O)N3CC[NH+](C)CC3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide?
The InChIKey is YSHFFAYQZAYIDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N5O4S/c1-17-21(23(30)28(26(17)3)19-9-5-4-6-10-19)24-33(31,32)20-11-7-8-18(16-20)22(29)27-14-12-25(2)13-15-27/h4-11,16H,12-15H2,1-3H3/q-1/p+1.
What are the key properties of (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide?
(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide has a molecular weight of 469.57 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[3-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]sulfonylazanide is sourced from PubChem (CID 2116996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).