tert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

C18H19Cl2N3O2 — CID 135407098

IUPACtert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C18H19Cl2N3O2/c1-10-15(17(24)25-18(2,3)4)16(23-14(22-10)7-8-21-23)11-5-6-12(19)13(20)9-11/h5-9,16,22H,1-4H3
InChIKeyXJTZSAROAZWHDG-UHFFFAOYSA-N
MW380.28 g/mol
LogP4.82
Rot. Bonds2

About tert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

tert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135407098) has the molecular formula C18H19Cl2N3O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is tert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135407098
Molecular FormulaC18H19Cl2N3O2
Molecular Weight380.28 g/mol
Exact Mass379.09
IUPAC Nametert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIInChI=1S/C18H19Cl2N3O2/c1-10-15(17(24)25-18(2,3)4)16(23-14(22-10)7-8-21-23)11-5-6-12(19)13(20)9-11/h5-9,16,22H,1-4H3
InChIKeyXJTZSAROAZWHDG-UHFFFAOYSA-N
XLogP4.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3,4-dichlorophenyl)-5-methyl-N-(2-phenylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135433132
CID 135443450
CID 135443450
9-(3,4-Dichlorophenyl)-5,6,7,9-tetrahydropyrazolo[5.1-b]quinazolin-8(4H)-one
CID 135494158
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 135532460
CID 135532473
CID 135532473
CID 135532763
CID 135532763
CID 135532777
CID 135532777
Azepan-1-yl-[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135843701
CID 135843739
CID 135843739
CID 135843758
CID 135843758
CID 135843764
CID 135843764
CID 135843766
CID 135843766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135407098) is tert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1.
What is the InChIKey of tert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XJTZSAROAZWHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2/c1-10-15(17(24)25-18(2,3)4)16(23-14(22-10)7-8-21-23)11-5-6-12(19)13(20)9-11/h5-9,16,22H,1-4H3.
What are the key properties of tert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
tert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 380.28 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135407098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).