ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

C17H15FN4O2 — CID 136842279

IUPACethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H15FN4O2/c1-3-24-17(23)14-10(2)21-16-12(8-19)9-20-22(16)15(14)11-4-6-13(18)7-5-11/h4-7,9,15,21H,3H2,1-2H3/t15-/m0/s1
InChIKeyCUCCVHQWESDGJX-HNNXBMFYSA-N
MW326.33 g/mol
LogP2.75
Rot. Bonds3

About ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136842279) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136842279
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Nameethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H15FN4O2/c1-3-24-17(23)14-10(2)21-16-12(8-19)9-20-22(16)15(14)11-4-6-13(18)7-5-11/h4-7,9,15,21H,3H2,1-2H3/t15-/m0/s1
InChIKeyCUCCVHQWESDGJX-HNNXBMFYSA-N
XLogP2.75
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

CID 135960820
CID 135960820
Pyrazolo(1,5-a)pyrimidine-6-carboxylic acid, 4,7-dihydro-5-methyl-7-(2-(trifluoromethyl)phenyl)-, ethyl ester
CID 3063370
Pyrazolo(1,5-a)pyrimidine-6-carboxylic acid, 4,7-dihydro-5-methyl-7-(2-(trifluoromethyl)phenyl)-, 1-methylethyl ester
CID 3065084
Pyrazolo(1,5-a)pyrimidine-6-carboxylic acid, 4,7-dihydro-7-(2-fluorophenyl)-5-methyl-, 1-methylethyl ester
CID 3065085
Propan-2-yl 3-cyano-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136035295
Ethyl 3-cyano-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136035296
Ethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate
CID 52953380
Ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 155807397
Ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 171345347
Ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 171350039
Ethyl 3-cyano-2-(cyanomethyl)-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 155805941
Propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 53672616

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136842279) is ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is CUCCVHQWESDGJX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-3-24-17(23)14-10(2)21-16-12(8-19)9-20-22(16)15(14)11-4-6-13(18)7-5-11/h4-7,9,15,21H,3H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 326.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-3-cyano-7-(4-fluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136842279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).