[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone

C20H20N4O4S2 — CID 3873552

IUPAC[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCCN2C(=O)c2ccc(S(C)(=O)=O)s2)cnn1-c1ccccc1
InChIInChI=1S/C20H20N4O4S2/c1-14-16(13-21-24(14)15-7-4-3-5-8-15)19(25)22-11-6-12-23(22)20(26)17-9-10-18(29-17)30(2,27)28/h3-5,7-10,13H,6,11-12H2,1-2H3
InChIKeyCHZACRGPLNPUGJ-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.55
Rot. Bonds4

About [2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone

[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone (PubChem CID 3873552) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is [2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone
PubChem CID3873552
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Name[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCCN2C(=O)c2ccc(S(C)(=O)=O)s2)cnn1-c1ccccc1
InChIInChI=1S/C20H20N4O4S2/c1-14-16(13-21-24(14)15-7-4-3-5-8-15)19(25)22-11-6-12-23(22)20(26)17-9-10-18(29-17)30(2,27)28/h3-5,7-10,13H,6,11-12H2,1-2H3
InChIKeyCHZACRGPLNPUGJ-UHFFFAOYSA-N
XLogP2.55
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone?
The IUPAC name of [2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone (CID 3873552) is [2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone.
What is the SMILES notation for [2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone?
The canonical SMILES for [2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone is Cc1c(C(=O)N2CCCN2C(=O)c2ccc(S(C)(=O)=O)s2)cnn1-c1ccccc1.
What is the InChIKey of [2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone?
The InChIKey is CHZACRGPLNPUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-14-16(13-21-24(14)15-7-4-3-5-8-15)19(25)22-11-6-12-23(22)20(26)17-9-10-18(29-17)30(2,27)28/h3-5,7-10,13H,6,11-12H2,1-2H3.
What are the key properties of [2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone?
[2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone has a molecular weight of 444.54 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidin-1-yl]-(5-methylsulfonylthiophen-2-yl)methanone is sourced from PubChem (CID 3873552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).