4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide

C20H23N5O2S — CID 53146897

IUPAC4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC(c3cc(=O)n4nccc4n3C)CC2)cc1
InChIInChI=1S/C20H23N5O2S/c1-23-17(13-19(26)25-18(23)7-10-21-25)14-8-11-24(12-9-14)20(27)22-15-3-5-16(28-2)6-4-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,22,27)
InChIKeyIMWKYWQPGPKAHW-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.17
Rot. Bonds3

About 4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide

4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide (PubChem CID 53146897) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
PubChem CID53146897
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC(c3cc(=O)n4nccc4n3C)CC2)cc1
InChIInChI=1S/C20H23N5O2S/c1-23-17(13-19(26)25-18(23)7-10-21-25)14-8-11-24(12-9-14)20(27)22-15-3-5-16(28-2)6-4-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,22,27)
InChIKeyIMWKYWQPGPKAHW-UHFFFAOYSA-N
XLogP3.17
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide (CID 53146897) is 4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide is CSc1ccc(NC(=O)N2CCC(c3cc(=O)n4nccc4n3C)CC2)cc1.
What is the InChIKey of 4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
The InChIKey is IMWKYWQPGPKAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-23-17(13-19(26)25-18(23)7-10-21-25)14-8-11-24(12-9-14)20(27)22-15-3-5-16(28-2)6-4-15/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,22,27).
What are the key properties of 4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 53146897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).