methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate

C16H12ClF2N3O3 — CID 44822324

IUPACmethyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2c(Cl)c(C)nn12
InChIInChI=1S/C16H12ClF2N3O3/c1-8-13(17)14-20-11(7-12(15(23)24-2)22(14)21-8)9-3-5-10(6-4-9)25-16(18)19/h3-7,16H,1-2H3
InChIKeyBBKNSUKIGBMMRN-UHFFFAOYSA-N
MW367.74 g/mol
LogP3.75
Rot. Bonds4

About methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate

methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 44822324) has the molecular formula C16H12ClF2N3O3 and a molecular weight of 367.74 g/mol. Its IUPAC name is methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID44822324
Molecular FormulaC16H12ClF2N3O3
Molecular Weight367.74 g/mol
Exact Mass367.05
IUPAC Namemethyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2c(Cl)c(C)nn12
InChIInChI=1S/C16H12ClF2N3O3/c1-8-13(17)14-20-11(7-12(15(23)24-2)22(14)21-8)9-3-5-10(6-4-9)25-16(18)19/h3-7,16H,1-2H3
InChIKeyBBKNSUKIGBMMRN-UHFFFAOYSA-N
XLogP3.75
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.74
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 44822324) is methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2c(Cl)c(C)nn12.
What is the InChIKey of methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is BBKNSUKIGBMMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O3/c1-8-13(17)14-20-11(7-12(15(23)24-2)22(14)21-8)9-3-5-10(6-4-9)25-16(18)19/h3-7,16H,1-2H3.
What are the key properties of methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 367.74 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 44822324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).