3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one

C20H22N4O5S — CID 53078770

IUPAC3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C20H22N4O5S/c1-13-18(14(2)22(3)21-13)30(27,28)24-10-8-23(9-11-24)19(25)16-12-15-6-4-5-7-17(15)29-20(16)26/h4-7,12H,8-11H2,1-3H3
InChIKeyFEWPTLATJNQIFN-UHFFFAOYSA-N
MW430.49 g/mol
LogP1.29
Rot. Bonds3

About 3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one

3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one (PubChem CID 53078770) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one
PubChem CID53078770
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C20H22N4O5S/c1-13-18(14(2)22(3)21-13)30(27,28)24-10-8-23(9-11-24)19(25)16-12-15-6-4-5-7-17(15)29-20(16)26/h4-7,12H,8-11H2,1-3H3
InChIKeyFEWPTLATJNQIFN-UHFFFAOYSA-N
XLogP1.29
TPSA105.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078803
(2-methoxyphenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078819
(2,4-dichlorophenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078832
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
(2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92501814
1-naphthalen-2-ylsulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 55428799
1-benzofuran-2-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9151007
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one (CID 53078770) is 3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one is Cc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of 3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one?
The InChIKey is FEWPTLATJNQIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-13-18(14(2)22(3)21-13)30(27,28)24-10-8-23(9-11-24)19(25)16-12-15-6-4-5-7-17(15)29-20(16)26/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one?
3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one has a molecular weight of 430.49 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 53078770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).