3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine

C12H7ClF3N5 — CID 139358950

IUPAC3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2cc(F)c(C(F)F)nc2c1-c1cc(Cl)ncn1
InChIInChI=1S/C12H7ClF3N5/c1-5-9(7-2-8(13)18-4-17-7)12-19-10(11(15)16)6(14)3-21(12)20-5/h2-4,11H,1H3
InChIKeyLWDFJPAPJNHRHF-UHFFFAOYSA-N
MW313.67 g/mol
LogP3.22
Rot. Bonds2

About 3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine

3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 139358950) has the molecular formula C12H7ClF3N5 and a molecular weight of 313.67 g/mol. Its IUPAC name is 3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine
PubChem CID139358950
Molecular FormulaC12H7ClF3N5
Molecular Weight313.67 g/mol
Exact Mass313.03
IUPAC Name3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2cc(F)c(C(F)F)nc2c1-c1cc(Cl)ncn1
InChIInChI=1S/C12H7ClF3N5/c1-5-9(7-2-8(13)18-4-17-7)12-19-10(11(15)16)6(14)3-21(12)20-5/h2-4,11H,1H3
InChIKeyLWDFJPAPJNHRHF-UHFFFAOYSA-N
XLogP3.22
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.67
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine (CID 139358950) is 3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine is Cc1nn2cc(F)c(C(F)F)nc2c1-c1cc(Cl)ncn1.
What is the InChIKey of 3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine?
The InChIKey is LWDFJPAPJNHRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N5/c1-5-9(7-2-8(13)18-4-17-7)12-19-10(11(15)16)6(14)3-21(12)20-5/h2-4,11H,1H3.
What are the key properties of 3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine?
3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 313.67 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyrimidin-4-yl)-5-(difluoromethyl)-6-fluoro-2-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 139358950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).