(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate

C18H13ClFN5O2 — CID 155104341

IUPAC(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate
SMILESN#Cc1cc(F)cc(NC(=O)Oc2cc(Cl)nc3c(C4CCC4)cnn23)c1
InChIInChI=1S/C18H13ClFN5O2/c19-15-7-16(25-17(24-15)14(9-22-25)11-2-1-3-11)27-18(26)23-13-5-10(8-21)4-12(20)6-13/h4-7,9,11H,1-3H2,(H,23,26)
InChIKeyDJJFLBSEXGRVAN-UHFFFAOYSA-N
MW385.79 g/mol
LogP4.27
Rot. Bonds3

About (5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate

(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate (PubChem CID 155104341) has the molecular formula C18H13ClFN5O2 and a molecular weight of 385.79 g/mol. Its IUPAC name is (5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate.

Molecular Properties

Compound Name(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate
PubChem CID155104341
Molecular FormulaC18H13ClFN5O2
Molecular Weight385.79 g/mol
Exact Mass385.07
IUPAC Name(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate
SMILESN#Cc1cc(F)cc(NC(=O)Oc2cc(Cl)nc3c(C4CCC4)cnn23)c1
InChIInChI=1S/C18H13ClFN5O2/c19-15-7-16(25-17(24-15)14(9-22-25)11-2-1-3-11)27-18(26)23-13-5-10(8-21)4-12(20)6-13/h4-7,9,11H,1-3H2,(H,23,26)
InChIKeyDJJFLBSEXGRVAN-UHFFFAOYSA-N
XLogP4.27
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate?
The IUPAC name of (5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate (CID 155104341) is (5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate.
What is the SMILES notation for (5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate?
The canonical SMILES for (5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate is N#Cc1cc(F)cc(NC(=O)Oc2cc(Cl)nc3c(C4CCC4)cnn23)c1.
What is the InChIKey of (5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate?
The InChIKey is DJJFLBSEXGRVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O2/c19-15-7-16(25-17(24-15)14(9-22-25)11-2-1-3-11)27-18(26)23-13-5-10(8-21)4-12(20)6-13/h4-7,9,11H,1-3H2,(H,23,26).
What are the key properties of (5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate?
(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate has a molecular weight of 385.79 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate is sourced from PubChem (CID 155104341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).