ethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate

C23H21F3N4O5 — CID 2982704

IUPACethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C23H21F3N4O5/c1-2-33-22(32)14-4-3-7-29(11-14)21(31)16-10-20-27-15(9-19(23(24,25)26)30(20)28-16)13-5-6-17-18(8-13)35-12-34-17/h5-6,8-10,14H,2-4,7,11-12H2,1H3
InChIKeySHQBGJPFDOHPBK-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.56
Rot. Bonds4

About ethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate (PubChem CID 2982704) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is ethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate
PubChem CID2982704
Molecular FormulaC23H21F3N4O5
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Nameethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)n3n2)C1
InChIInChI=1S/C23H21F3N4O5/c1-2-33-22(32)14-4-3-7-29(11-14)21(31)16-10-20-27-15(9-19(23(24,25)26)30(20)28-16)13-5-6-17-18(8-13)35-12-34-17/h5-6,8-10,14H,2-4,7,11-12H2,1H3
InChIKeySHQBGJPFDOHPBK-UHFFFAOYSA-N
XLogP3.56
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate (CID 2982704) is ethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)n3n2)C1.
What is the InChIKey of ethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is SHQBGJPFDOHPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-2-33-22(32)14-4-3-7-29(11-14)21(31)16-10-20-27-15(9-19(23(24,25)26)30(20)28-16)13-5-6-17-18(8-13)35-12-34-17/h5-6,8-10,14H,2-4,7,11-12H2,1H3.
What are the key properties of ethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate?
ethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 490.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 2982704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).