ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C18H23F2N3O2 — CID 167206190

IUPACethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(CC3CCCCC3)cc(C(C)(F)F)n2n1
InChIInChI=1S/C18H23F2N3O2/c1-3-25-17(24)14-11-16-21-13(9-12-7-5-4-6-8-12)10-15(18(2,19)20)23(16)22-14/h10-12H,3-9H2,1-2H3
InChIKeyHLNFNRFPZYMQAI-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.14
Rot. Bonds5

About ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 167206190) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID167206190
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nameethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(CC3CCCCC3)cc(C(C)(F)F)n2n1
InChIInChI=1S/C18H23F2N3O2/c1-3-25-17(24)14-11-16-21-13(9-12-7-5-4-6-8-12)10-15(18(2,19)20)23(16)22-14/h10-12H,3-9H2,1-2H3
InChIKeyHLNFNRFPZYMQAI-UHFFFAOYSA-N
XLogP4.14
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206070
ethyl 5-(cyclobutylmethyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167205929
ethyl 5-(2-cyclopentylethyl)-7-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206308
5-(cyclohexylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206058
ethyl 5-cycloheptyl-7-ethylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167205844
ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 172500709
5-(cyclohexylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206071
ethyl 5-(cyclopentylmethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206295
azepan-1-yl-[5-(cyclohexylmethyl)-7-cyclopentylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 167206287
azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 167206022
ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1221802
ethyl 7-chloro-5-propylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 114514655

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 167206190) is ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2nc(CC3CCCCC3)cc(C(C)(F)F)n2n1.
What is the InChIKey of ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is HLNFNRFPZYMQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c1-3-25-17(24)14-11-16-21-13(9-12-7-5-4-6-8-12)10-15(18(2,19)20)23(16)22-14/h10-12H,3-9H2,1-2H3.
What are the key properties of ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 167206190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).