3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione

C21H27N5O4S — CID 91632132

IUPAC3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C21H27N5O4S/c1-13(2)26-15(4)19(14(3)23-26)31(29,30)24-11-9-16(10-12-24)25-20(27)17-7-5-6-8-18(17)22-21(25)28/h5-8,13,16H,9-12H2,1-4H3,(H,22,28)
InChIKeyDFMOQMXEOQPGKZ-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.11
Rot. Bonds4

About 3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione

3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione (PubChem CID 91632132) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione
PubChem CID91632132
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C21H27N5O4S/c1-13(2)26-15(4)19(14(3)23-26)31(29,30)24-11-9-16(10-12-24)25-20(27)17-7-5-6-8-18(17)22-21(25)28/h5-8,13,16H,9-12H2,1-4H3,(H,22,28)
InChIKeyDFMOQMXEOQPGKZ-UHFFFAOYSA-N
XLogP2.11
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione (CID 91632132) is 3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione is Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione?
The InChIKey is DFMOQMXEOQPGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-13(2)26-15(4)19(14(3)23-26)31(29,30)24-11-9-16(10-12-24)25-20(27)17-7-5-6-8-18(17)22-21(25)28/h5-8,13,16H,9-12H2,1-4H3,(H,22,28).
What are the key properties of 3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione?
3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione has a molecular weight of 445.55 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperidin-4-yl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 91632132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).