5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine

C16H10ClF2N3 — CID 86608084

IUPAC5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine
SMILESC#Cc1cnn2c(C(F)F)cc(-c3ccc(Cl)c(C)c3)nc12
InChIInChI=1S/C16H10ClF2N3/c1-3-10-8-20-22-14(15(18)19)7-13(21-16(10)22)11-4-5-12(17)9(2)6-11/h1,4-8,15H,2H3
InChIKeyHFISPKPWMMJYSP-UHFFFAOYSA-N
MW317.73 g/mol
LogP4.28
Rot. Bonds2

About 5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine

5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine (PubChem CID 86608084) has the molecular formula C16H10ClF2N3 and a molecular weight of 317.73 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine
PubChem CID86608084
Molecular FormulaC16H10ClF2N3
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Name5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine
SMILESC#Cc1cnn2c(C(F)F)cc(-c3ccc(Cl)c(C)c3)nc12
InChIInChI=1S/C16H10ClF2N3/c1-3-10-8-20-22-14(15(18)19)7-13(21-16(10)22)11-4-5-12(17)9(2)6-11/h1,4-8,15H,2H3
InChIKeyHFISPKPWMMJYSP-UHFFFAOYSA-N
XLogP4.28
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-bis(difluoromethyl)-5-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine
CID 175939145
methyl 5-(3,4-dichlorophenyl)-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4770358
2-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-1,3-thiazole
CID 141155962
5-(1,3-benzodioxol-5-yl)-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4767360
2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl-trimethylsilane
CID 67000647
5-[2-[5-(4-chloro-3-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]thiophene-2-sulfonamide
CID 67001360
5-(3,4-dichlorophenyl)-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4767452
5-[2-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]-2-methylbenzenesulfonamide
CID 11851716
5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 11504440
N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995374
7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 7020409
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-7-(difluoromethyl)-5-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19441095

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine (CID 86608084) is 5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine is C#Cc1cnn2c(C(F)F)cc(-c3ccc(Cl)c(C)c3)nc12.
What is the InChIKey of 5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine?
The InChIKey is HFISPKPWMMJYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N3/c1-3-10-8-20-22-14(15(18)19)7-13(21-16(10)22)11-4-5-12(17)9(2)6-11/h1,4-8,15H,2H3.
What are the key properties of 5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine?
5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine has a molecular weight of 317.73 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenyl)-7-(difluoromethyl)-3-ethynylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 86608084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).