2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide

C19H21ClN4OS — CID 4219200

IUPAC2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
SMILESCc1nn2c(SCC(N)=O)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4OS/c1-11-17(12-5-7-13(20)8-6-12)18-22-14(19(2,3)4)9-16(24(18)23-11)26-10-15(21)25/h5-9H,10H2,1-4H3,(H2,21,25)
InChIKeyLRPDRMBTOQQMJY-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.23
Rot. Bonds4

About 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide

2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide (PubChem CID 4219200) has the molecular formula C19H21ClN4OS and a molecular weight of 388.92 g/mol. Its IUPAC name is 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
PubChem CID4219200
Molecular FormulaC19H21ClN4OS
Molecular Weight388.92 g/mol
Exact Mass388.11
IUPAC Name2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide
SMILESCc1nn2c(SCC(N)=O)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4OS/c1-11-17(12-5-7-13(20)8-6-12)18-22-14(19(2,3)4)9-16(24(18)23-11)26-10-15(21)25/h5-9H,10H2,1-4H3,(H2,21,25)
InChIKeyLRPDRMBTOQQMJY-UHFFFAOYSA-N
XLogP4.23
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
The IUPAC name of 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide (CID 4219200) is 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide.
What is the SMILES notation for 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
The canonical SMILES for 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide is Cc1nn2c(SCC(N)=O)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
The InChIKey is LRPDRMBTOQQMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS/c1-11-17(12-5-7-13(20)8-6-12)18-22-14(19(2,3)4)9-16(24(18)23-11)26-10-15(21)25/h5-9H,10H2,1-4H3,(H2,21,25).
What are the key properties of 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide?
2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide has a molecular weight of 388.92 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylacetamide is sourced from PubChem (CID 4219200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).