tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate

C21H24ClFN4O2 — CID 59534340

IUPACtert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate
SMILESCC(C)c1cnn2c(N(Cc3ccccc3F)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C21H24ClFN4O2/c1-13(2)15-11-24-27-18(10-17(22)25-19(15)27)26(20(28)29-21(3,4)5)12-14-8-6-7-9-16(14)23/h6-11,13H,12H2,1-5H3
InChIKeyXAIFEYXFPBTXFN-UHFFFAOYSA-N
MW418.90 g/mol
LogP5.59
Rot. Bonds4

About tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate

tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate (PubChem CID 59534340) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate
PubChem CID59534340
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC Nametert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate
SMILESCC(C)c1cnn2c(N(Cc3ccccc3F)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C21H24ClFN4O2/c1-13(2)15-11-24-27-18(10-17(22)25-19(15)27)26(20(28)29-21(3,4)5)12-14-8-6-7-9-16(14)23/h6-11,13H,12H2,1-5H3
InChIKeyXAIFEYXFPBTXFN-UHFFFAOYSA-N
XLogP5.59
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate (CID 59534340) is tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate is CC(C)c1cnn2c(N(Cc3ccccc3F)C(=O)OC(C)(C)C)cc(Cl)nc12.
What is the InChIKey of tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate?
The InChIKey is XAIFEYXFPBTXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c1-13(2)15-11-24-27-18(10-17(22)25-19(15)27)26(20(28)29-21(3,4)5)12-14-8-6-7-9-16(14)23/h6-11,13H,12H2,1-5H3.
What are the key properties of tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate?
tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate has a molecular weight of 418.90 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 59534340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).