ethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate

C18H29N3O5 — CID 144726716

IUPACethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC.CCOC(=O)c1cc2nc(C)c(C(C)O)c(C)n2n1.CCOC=O
InChIInChI=1S/C13H17N3O3.C3H6O2.C2H6/c1-5-19-13(18)10-6-11-14-7(2)12(9(4)17)8(3)16(11)15-10;1-2-5-3-4;1-2/h6,9,17H,5H2,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyFPRYPKNZMPYZNC-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.78
Rot. Bonds5

About ethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate

ethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 144726716) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID144726716
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Nameethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC.CCOC(=O)c1cc2nc(C)c(C(C)O)c(C)n2n1.CCOC=O
InChIInChI=1S/C13H17N3O3.C3H6O2.C2H6/c1-5-19-13(18)10-6-11-14-7(2)12(9(4)17)8(3)16(11)15-10;1-2-5-3-4;1-2/h6,9,17H,5H2,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyFPRYPKNZMPYZNC-UHFFFAOYSA-N
XLogP2.78
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-propan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200564
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 6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[4-[(5R)-5-hydroxyhexoxy]-4-methylpiperidin-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 118307156
ethyl 7-(chloromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200581
ethyl 2-[(3,4-dimethylphenyl)carbamoyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3520818
ethyl 5-(difluoromethyl)-7-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 168655039
ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206190
ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 172500709
ethyl 5-cycloheptyl-7-ethylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167205844
ethyl 7-[4-[(5R)-5-butoxyhexoxy]-4-methylpiperidin-1-yl]-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 118321394
5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 34179423

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 144726716) is ethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate is CC.CCOC(=O)c1cc2nc(C)c(C(C)O)c(C)n2n1.CCOC=O.
What is the InChIKey of ethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is FPRYPKNZMPYZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.C3H6O2.C2H6/c1-5-19-13(18)10-6-11-14-7(2)12(9(4)17)8(3)16(11)15-10;1-2-5-3-4;1-2/h6,9,17H,5H2,1-4H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl formate;ethyl 6-(1-hydroxyethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 144726716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).