ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C17H20ClN3O2 — CID 172500709

IUPACethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(CC3CC4(CCC4)C3)cc(Cl)n2n1
InChIInChI=1S/C17H20ClN3O2/c1-2-23-16(22)13-8-15-19-12(7-14(18)21(15)20-13)6-11-9-17(10-11)4-3-5-17/h7-8,11H,2-6,9-10H2,1H3
InChIKeyTVBQJEFYTYTAEB-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.68
Rot. Bonds4

About ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 172500709) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID172500709
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Nameethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(CC3CC4(CCC4)C3)cc(Cl)n2n1
InChIInChI=1S/C17H20ClN3O2/c1-2-23-16(22)13-8-15-19-12(7-14(18)21(15)20-13)6-11-9-17(10-11)4-3-5-17/h7-8,11H,2-6,9-10H2,1H3
InChIKeyTVBQJEFYTYTAEB-UHFFFAOYSA-N
XLogP3.68
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

ethyl 7-chloro-5-propylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 114514655
ethyl 5-(cyclobutylmethyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167205929
ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206190
ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206219
ethyl 5-(2-cyclopentylethyl)-7-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206308
ethyl 5-cycloheptyl-7-ethylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167205844
ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
CID 19989216
ethyl 7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200619
ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 166154621
ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate
CID 157031517
5-(cyclohexylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206058
ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate
CID 145329445

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 172500709) is ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2nc(CC3CC4(CCC4)C3)cc(Cl)n2n1.
What is the InChIKey of ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is TVBQJEFYTYTAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-2-23-16(22)13-8-15-19-12(7-14(18)21(15)20-13)6-11-9-17(10-11)4-3-5-17/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 333.82 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 172500709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).