methyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate

C27H20Cl2N4S — CID 134320241

IUPACmethyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate
SMILESCS/C(C)=N/c1ccc(-c2c(Cl)nc3c(-c4ccccc4)c(-c4ccccc4)nn3c2Cl)cc1
InChIInChI=1S/C27H20Cl2N4S/c1-17(34-2)30-21-15-13-19(14-16-21)23-25(28)31-27-22(18-9-5-3-6-10-18)24(32-33(27)26(23)29)20-11-7-4-8-12-20/h3-16H,1-2H3/b30-17+
InChIKeyORIXIQYLZIHENB-OCSSWDANSA-N
MW503.46 g/mol
LogP8.45
Rot. Bonds4

About methyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate

methyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate (PubChem CID 134320241) has the molecular formula C27H20Cl2N4S and a molecular weight of 503.46 g/mol. Its IUPAC name is methyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate
PubChem CID134320241
Molecular FormulaC27H20Cl2N4S
Molecular Weight503.46 g/mol
Exact Mass502.08
IUPAC Namemethyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate
SMILESCS/C(C)=N/c1ccc(-c2c(Cl)nc3c(-c4ccccc4)c(-c4ccccc4)nn3c2Cl)cc1
InChIInChI=1S/C27H20Cl2N4S/c1-17(34-2)30-21-15-13-19(14-16-21)23-25(28)31-27-22(18-9-5-3-6-10-18)24(32-33(27)26(23)29)20-11-7-4-8-12-20/h3-16H,1-2H3/b30-17+
InChIKeyORIXIQYLZIHENB-OCSSWDANSA-N
XLogP8.45
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-7-methoxy-6-(4-methoxyphenyl)-2,3-diphenylpyrazolo[1,5-a]pyrimidine;ethane
CID 142295561
4-(5,6,7-trimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenol
CID 135540467
5,7-dichloro-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 86630680
5-chloro-7-methoxy-6-(4-methoxyphenyl)-3-phenyl-2-pyridin-2-ylpyrazolo[1,5-a]pyrimidine;ethane
CID 142295566
5,7-dichloro-6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 86630670
5,7-dichloro-6-phenyl-2-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 104621648
methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
CID 57412729
5,7-dichloro-6-phenylpyrazolo[1,5-a]pyrimidine
CID 59427807
7-methoxy-6-(4-methoxyphenyl)-2,3-diphenyl-N-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 134347336
3-[(E)-but-1-enyl]-5-chloro-7-methoxy-6-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine
CID 134315433
3-(4-chlorophenyl)-2,6-diphenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 126058344
7-chloro-2,5-dimethyl-6-phenylpyrazolo[1,5-a]pyrimidine
CID 82274571

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate?
The IUPAC name of methyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate (CID 134320241) is methyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate.
What is the SMILES notation for methyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate?
The canonical SMILES for methyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate is CS/C(C)=N/c1ccc(-c2c(Cl)nc3c(-c4ccccc4)c(-c4ccccc4)nn3c2Cl)cc1.
What is the InChIKey of methyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate?
The InChIKey is ORIXIQYLZIHENB-OCSSWDANSA-N. The full InChI is InChI=1S/C27H20Cl2N4S/c1-17(34-2)30-21-15-13-19(14-16-21)23-25(28)31-27-22(18-9-5-3-6-10-18)24(32-33(27)26(23)29)20-11-7-4-8-12-20/h3-16H,1-2H3/b30-17+.
What are the key properties of methyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate?
methyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate has a molecular weight of 503.46 g/mol, XLogP of 8.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(5,7-dichloro-2,3-diphenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]ethanimidothioate is sourced from PubChem (CID 134320241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).