ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane

C12H18ClN3O2 — CID 144894176

IUPACethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane
SMILESC.CC.CCOC(=O)c1cnn2ccc(Cl)nc12
InChIInChI=1S/C9H8ClN3O2.C2H6.CH4/c1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;1-2;/h3-5H,2H2,1H3;1-2H3;1H4
InChIKeyNFGXMWOCNJVKJV-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.22
Rot. Bonds2

About ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane

ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane (PubChem CID 144894176) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane.

Molecular Properties

Compound Nameethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane
PubChem CID144894176
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Nameethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane
SMILESC.CC.CCOC(=O)c1cnn2ccc(Cl)nc12
InChIInChI=1S/C9H8ClN3O2.C2H6.CH4/c1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;1-2;/h3-5H,2H2,1H3;1-2H3;1H4
InChIKeyNFGXMWOCNJVKJV-UHFFFAOYSA-N
XLogP3.22
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 974047
Ethyl 7-amino-3-cyanopyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 721647
Ethyl 7-amino-2-methyl-(1,2,4)triazolo(1,5-a)pyrimidine-6-carboxylate
CID 1509622
Ethyl pyrazolo(1,5-a)pyrimidine-3-carboxylate
CID 7021267
Ethyl 7-chloropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 10489397
Ethyl 7-aminopyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 10965659
Ethyl 7-amino-6-cyanopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 721646
3,6-Diethyl 7-aminopyrazolo(1,5-a)pyrimidine-3,6-dicarboxylate
CID 2816389
Ethyl 5-chloropyrazolo(1,5-a)pyrimidine-3-carboxylate
CID 58063474
Ethyl 6-formylpyrazolo(1,5-a)pyrimidine-3-carboxylate
CID 46779155
Ethyl 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 45073325
5-Chloropyrazolo(1,5-a)pyrimidine-3-carbaldehyde
CID 58196401

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane?
The IUPAC name of ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane (CID 144894176) is ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane.
What is the SMILES notation for ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane?
The canonical SMILES for ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane is C.CC.CCOC(=O)c1cnn2ccc(Cl)nc12.
What is the InChIKey of ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane?
The InChIKey is NFGXMWOCNJVKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2.C2H6.CH4/c1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;1-2;/h3-5H,2H2,1H3;1-2H3;1H4.
What are the key properties of ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane?
ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane has a molecular weight of 271.75 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;methane is sourced from PubChem (CID 144894176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).