3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine

C14H8Cl2F3N3 — CID 4774269

IUPAC3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(C(F)(F)Cl)cc(-c3ccc(F)cc3)nc2c1Cl
InChIInChI=1S/C14H8Cl2F3N3/c1-7-12(15)13-20-10(8-2-4-9(17)5-3-8)6-11(14(16,18)19)22(13)21-7/h2-6H,1H3
InChIKeyRVNLYRJLHIJGBU-UHFFFAOYSA-N
MW346.14 g/mol
LogP4.79
Rot. Bonds2

About 3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine

3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 4774269) has the molecular formula C14H8Cl2F3N3 and a molecular weight of 346.14 g/mol. Its IUPAC name is 3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
PubChem CID4774269
Molecular FormulaC14H8Cl2F3N3
Molecular Weight346.14 g/mol
Exact Mass345.00
IUPAC Name3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(C(F)(F)Cl)cc(-c3ccc(F)cc3)nc2c1Cl
InChIInChI=1S/C14H8Cl2F3N3/c1-7-12(15)13-20-10(8-2-4-9(17)5-3-8)6-11(14(16,18)19)22(13)21-7/h2-6H,1H3
InChIKeyRVNLYRJLHIJGBU-UHFFFAOYSA-N
XLogP4.79
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine (CID 4774269) is 3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine is Cc1nn2c(C(F)(F)Cl)cc(-c3ccc(F)cc3)nc2c1Cl.
What is the InChIKey of 3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine?
The InChIKey is RVNLYRJLHIJGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F3N3/c1-7-12(15)13-20-10(8-2-4-9(17)5-3-8)6-11(14(16,18)19)22(13)21-7/h2-6H,1H3.
What are the key properties of 3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine?
3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 346.14 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4774269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).