(3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one

C18H18ClN3OS — CID 2034096

IUPAC(3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one
SMILESCC(=O)[C@H](C)Sc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12
InChIInChI=1S/C18H18ClN3OS/c1-10-9-16(24-13(4)12(3)23)22-18(20-10)17(11(2)21-22)14-5-7-15(19)8-6-14/h5-9,13H,1-4H3/t13-/m0/s1
InChIKeyCQNMPHYWOJSGON-ZDUSSCGKSA-N
MW359.88 g/mol
LogP4.74
Rot. Bonds4

About (3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one

(3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one (PubChem CID 2034096) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is (3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one
PubChem CID2034096
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name(3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one
SMILESCC(=O)[C@H](C)Sc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12
InChIInChI=1S/C18H18ClN3OS/c1-10-9-16(24-13(4)12(3)23)22-18(20-10)17(11(2)21-22)14-5-7-15(19)8-6-14/h5-9,13H,1-4H3/t13-/m0/s1
InChIKeyCQNMPHYWOJSGON-ZDUSSCGKSA-N
XLogP4.74
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one
CID 7695745
2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 4254449
3-(4-chlorophenyl)-2,5-dimethyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 5213569
2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 3823873
7-(4-bromophenyl)-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 8707777
3-(4-chlorophenyl)-2,5-dimethyl-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4639362
8-(4-chlorophenyl)-7-methyl-2-(1-phenylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949750
3-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4559446
N-butyl-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3815077
5,7-dichloro-3-(4-chlorophenyl)-2,6-dimethylpyrazolo[1,5-a]pyrimidine
CID 82274661
N-butyl-3-(4-chlorophenyl)-N,2,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4144297
3-(4-chlorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 45496385

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one?
The IUPAC name of (3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one (CID 2034096) is (3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one.
What is the SMILES notation for (3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one?
The canonical SMILES for (3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one is CC(=O)[C@H](C)Sc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12.
What is the InChIKey of (3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one?
The InChIKey is CQNMPHYWOJSGON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-10-9-16(24-13(4)12(3)23)22-18(20-10)17(11(2)21-22)14-5-7-15(19)8-6-14/h5-9,13H,1-4H3/t13-/m0/s1.
What are the key properties of (3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one?
(3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one has a molecular weight of 359.88 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one is sourced from PubChem (CID 2034096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).