tert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate

C19H24ClFN4O2 — CID 154969581

IUPACtert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1nn2c(Cl)cc(C3CC3)nc2c1F
InChIInChI=1S/C19H24ClFN4O2/c1-19(2,3)27-18(26)24-9-5-4-6-13(24)16-15(21)17-22-12(11-7-8-11)10-14(20)25(17)23-16/h10-11,13H,4-9H2,1-3H3
InChIKeyQQIWELCQQGCGBO-UHFFFAOYSA-N
MW394.88 g/mol
LogP4.86
Rot. Bonds2

About tert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate

tert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate (PubChem CID 154969581) has the molecular formula C19H24ClFN4O2 and a molecular weight of 394.88 g/mol. Its IUPAC name is tert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
PubChem CID154969581
Molecular FormulaC19H24ClFN4O2
Molecular Weight394.88 g/mol
Exact Mass394.16
IUPAC Nametert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1c1nn2c(Cl)cc(C3CC3)nc2c1F
InChIInChI=1S/C19H24ClFN4O2/c1-19(2,3)27-18(26)24-9-5-4-6-13(24)16-15(21)17-22-12(11-7-8-11)10-14(20)25(17)23-16/h10-11,13H,4-9H2,1-3H3
InChIKeyQQIWELCQQGCGBO-UHFFFAOYSA-N
XLogP4.86
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate (CID 154969581) is tert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1nn2c(Cl)cc(C3CC3)nc2c1F.
What is the InChIKey of tert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
The InChIKey is QQIWELCQQGCGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4O2/c1-19(2,3)27-18(26)24-9-5-4-6-13(24)16-15(21)17-22-12(11-7-8-11)10-14(20)25(17)23-16/h10-11,13H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate?
tert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate has a molecular weight of 394.88 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-chloro-5-cyclopropyl-3-fluoropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 154969581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).