(7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

C20H17ClN4O2S — CID 135902554

IUPAC(7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2CC(=O)Nc3cc(-c4ccc(Cl)cc4)nn32)c1
InChIInChI=1S/C20H17ClN4O2S/c1-28-15-4-2-3-14(9-15)22-20(27)17-11-19(26)23-18-10-16(24-25(17)18)12-5-7-13(21)8-6-12/h2-10,17H,11H2,1H3,(H,22,27)(H,23,26)/t17-/m0/s1
InChIKeyGLTPNFVBWDDELM-KRWDZBQOSA-N
MW412.90 g/mol
LogP4.45
Rot. Bonds4

About (7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

(7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135902554) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is (7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID135902554
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name(7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCSc1cccc(NC(=O)[C@@H]2CC(=O)Nc3cc(-c4ccc(Cl)cc4)nn32)c1
InChIInChI=1S/C20H17ClN4O2S/c1-28-15-4-2-3-14(9-15)22-20(27)17-11-19(26)23-18-10-16(24-25(17)18)12-5-7-13(21)8-6-12/h2-10,17H,11H2,1H3,(H,22,27)(H,23,26)/t17-/m0/s1
InChIKeyGLTPNFVBWDDELM-KRWDZBQOSA-N
XLogP4.45
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-2-(4-chlorophenyl)-N-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135901648
2-(4-chlorophenyl)-N-(3,4-difluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654723
(7R)-N-(4-chlorophenyl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135901959
(7R)-N-(2-chlorophenyl)-2-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135940932
(7R)-2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135950448
(7R)-N-(3,4-dimethoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902199
(7S)-N-(2-fluorophenyl)-5-oxo-2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902628
2-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135655490
(7R)-N-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135902190
N-(3-chlorophenyl)-2-(4-fluorophenyl)-3-methyl-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135654655
(7S)-2-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135901652
N-(2-methoxyphenyl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135633533

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 135902554) is (7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is CSc1cccc(NC(=O)[C@@H]2CC(=O)Nc3cc(-c4ccc(Cl)cc4)nn32)c1.
What is the InChIKey of (7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is GLTPNFVBWDDELM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-28-15-4-2-3-14(9-15)22-20(27)17-11-19(26)23-18-10-16(24-25(17)18)12-5-7-13(21)8-6-12/h2-10,17H,11H2,1H3,(H,22,27)(H,23,26)/t17-/m0/s1.
What are the key properties of (7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?
(7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 412.90 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135902554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).