propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

C18H16F2N4O2 — CID 135745163

IUPACpropan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(F)c2F)n2ncc(C#N)c2N1
InChIInChI=1S/C18H16F2N4O2/c1-9(2)26-18(25)14-10(3)23-17-11(7-21)8-22-24(17)16(14)12-5-4-6-13(19)15(12)20/h4-6,8-9,16,23H,1-3H3
InChIKeyVCVPOVPLQBJCCF-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.27
Rot. Bonds3

About propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135745163) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135745163
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namepropan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(F)c2F)n2ncc(C#N)c2N1
InChIInChI=1S/C18H16F2N4O2/c1-9(2)26-18(25)14-10(3)23-17-11(7-21)8-22-24(17)16(14)12-5-4-6-13(19)15(12)20/h4-6,8-9,16,23H,1-3H3
InChIKeyVCVPOVPLQBJCCF-UHFFFAOYSA-N
XLogP3.27
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 155807397
Ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 171350039
Propan-2-yl 3-carbamoyl-5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136035290
3-O-methyl 6-O-propan-2-yl 5-methyl-7-(3-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
CID 136035294
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
Propan-2-yl 7-(2,6-difluorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 53804483

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135745163) is propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(F)c2F)n2ncc(C#N)c2N1.
What is the InChIKey of propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VCVPOVPLQBJCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2/c1-9(2)26-18(25)14-10(3)23-17-11(7-21)8-22-24(17)16(14)12-5-4-6-13(19)15(12)20/h4-6,8-9,16,23H,1-3H3.
What are the key properties of propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-cyano-7-(2,3-difluorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135745163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).