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

C20H22ClFN4O2 — CID 142547556

IUPACtert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate
SMILESCCc1cnn2c(N(Cc3ccccc3F)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C20H22ClFN4O2/c1-5-13-11-23-26-17(10-16(21)24-18(13)26)25(19(27)28-20(2,3)4)12-14-8-6-7-9-15(14)22/h6-11H,5,12H2,1-4H3
InChIKeyXCGKGPRGQUXTRA-UHFFFAOYSA-N
MW404.87 g/mol
LogP5.03
Rot. Bonds4

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

tert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate (PubChem CID 142547556) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate
PubChem CID142547556
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Nametert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate
SMILESCCc1cnn2c(N(Cc3ccccc3F)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C20H22ClFN4O2/c1-5-13-11-23-26-17(10-16(21)24-18(13)26)25(19(27)28-20(2,3)4)12-14-8-6-7-9-15(14)22/h6-11H,5,12H2,1-4H3
InChIKeyXCGKGPRGQUXTRA-UHFFFAOYSA-N
XLogP5.03
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.87
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate (CID 142547556) is tert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate is CCc1cnn2c(N(Cc3ccccc3F)C(=O)OC(C)(C)C)cc(Cl)nc12.
What is the InChIKey of tert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate?
The InChIKey is XCGKGPRGQUXTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c1-5-13-11-23-26-17(10-16(21)24-18(13)26)25(19(27)28-20(2,3)4)12-14-8-6-7-9-15(14)22/h6-11H,5,12H2,1-4H3.
What are the key properties of tert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate?
tert-butyl N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate has a molecular weight of 404.87 g/mol, XLogP of 5.03, 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-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 142547556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).