7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine

C16H19ClF3N3 — CID 146588879

IUPAC7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine
SMILESCc1nc2c(F)c(C3CCC(F)(F)CC3)nn2c(Cl)c1C(C)C
InChIInChI=1S/C16H19ClF3N3/c1-8(2)11-9(3)21-15-12(18)13(22-23(15)14(11)17)10-4-6-16(19,20)7-5-10/h8,10H,4-7H2,1-3H3
InChIKeyJYPQPZXUAHCVJR-UHFFFAOYSA-N
MW345.80 g/mol
LogP5.25
Rot. Bonds2

About 7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine

7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 146588879) has the molecular formula C16H19ClF3N3 and a molecular weight of 345.80 g/mol. Its IUPAC name is 7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine
PubChem CID146588879
Molecular FormulaC16H19ClF3N3
Molecular Weight345.80 g/mol
Exact Mass345.12
IUPAC Name7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine
SMILESCc1nc2c(F)c(C3CCC(F)(F)CC3)nn2c(Cl)c1C(C)C
InChIInChI=1S/C16H19ClF3N3/c1-8(2)11-9(3)21-15-12(18)13(22-23(15)14(11)17)10-4-6-16(19,20)7-5-10/h8,10H,4-7H2,1-3H3
InChIKeyJYPQPZXUAHCVJR-UHFFFAOYSA-N
XLogP5.25
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.80
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine (CID 146588879) is 7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine is Cc1nc2c(F)c(C3CCC(F)(F)CC3)nn2c(Cl)c1C(C)C.
What is the InChIKey of 7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is JYPQPZXUAHCVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3/c1-8(2)11-9(3)21-15-12(18)13(22-23(15)14(11)17)10-4-6-16(19,20)7-5-10/h8,10H,4-7H2,1-3H3.
What are the key properties of 7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine?
7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 345.80 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4,4-difluorocyclohexyl)-3-fluoro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 146588879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).