(E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one

C19H18ClN3O2S — CID 7695745

IUPAC(E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C(Sc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12)=C(/C)O
InChIInChI=1S/C19H18ClN3O2S/c1-10-9-16(26-18(12(3)24)13(4)25)23-19(21-10)17(11(2)22-23)14-5-7-15(20)8-6-14/h5-9,24H,1-4H3/b18-12+
InChIKeyHHKDPUMKBYHRKT-LDADJPATSA-N
MW387.89 g/mol
LogP5.14
Rot. Bonds4

About (E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one

(E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one (PubChem CID 7695745) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one
PubChem CID7695745
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name(E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C(Sc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12)=C(/C)O
InChIInChI=1S/C19H18ClN3O2S/c1-10-9-16(26-18(12(3)24)13(4)25)23-19(21-10)17(11(2)22-23)14-5-7-15(20)8-6-14/h5-9,24H,1-4H3/b18-12+
InChIKeyHHKDPUMKBYHRKT-LDADJPATSA-N
XLogP5.14
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.89
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-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

(3S)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one
CID 2034096
2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 4254449
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-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 5213569
3-(4-chlorophenyl)-2,5-dimethyl-N-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4639362
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
1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopentylpiperidine-4-carboxamide
CID 20861632
3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 3802120
N-butyl-3-(4-chlorophenyl)-N,2,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4144297
1-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(4-methylcyclohexyl)piperidine-4-carboxamide
CID 20861647

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one (CID 7695745) is (E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one is CC(=O)/C(Sc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12)=C(/C)O.
What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one?
The InChIKey is HHKDPUMKBYHRKT-LDADJPATSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-10-9-16(26-18(12(3)24)13(4)25)23-19(21-10)17(11(2)22-23)14-5-7-15(20)8-6-14/h5-9,24H,1-4H3/b18-12+.
What are the key properties of (E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one?
(E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one has a molecular weight of 387.89 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 7695745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).