ethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

C24H27FN4O3 — CID 45219126

IUPACethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2cc3nc(C)cc(C)n3n2)C1
InChIInChI=1S/C24H27FN4O3/c1-4-32-23(31)24(14-18-6-8-19(25)9-7-18)10-5-11-28(15-24)22(30)20-13-21-26-16(2)12-17(3)29(21)27-20/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3
InChIKeyXHVXPOKLEGFURF-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.51
Rot. Bonds5

About ethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

ethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 45219126) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is ethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID45219126
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Nameethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2cc3nc(C)cc(C)n3n2)C1
InChIInChI=1S/C24H27FN4O3/c1-4-32-23(31)24(14-18-6-8-19(25)9-7-18)10-5-11-28(15-24)22(30)20-13-21-26-16(2)12-17(3)29(21)27-20/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3
InChIKeyXHVXPOKLEGFURF-UHFFFAOYSA-N
XLogP3.51
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate (CID 45219126) is ethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)c2cc3nc(C)cc(C)n3n2)C1.
What is the InChIKey of ethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is XHVXPOKLEGFURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-4-32-23(31)24(14-18-6-8-19(25)9-7-18)10-5-11-28(15-24)22(30)20-13-21-26-16(2)12-17(3)29(21)27-20/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of ethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
ethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 438.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45219126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).