3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine

C24H20BrF2N3O3 — CID 24775292

IUPAC3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(-c2nn3c(-c4ccc(OC(F)F)c(OCC5CC5)c4)ccnc3c2Br)c1
InChIInChI=1S/C24H20BrF2N3O3/c1-31-17-4-2-3-16(11-17)22-21(25)23-28-10-9-18(30(23)29-22)15-7-8-19(33-24(26)27)20(12-15)32-13-14-5-6-14/h2-4,7-12,14,24H,5-6,13H2,1H3
InChIKeyAXJXHYBYUWOPPF-UHFFFAOYSA-N
MW516.34 g/mol
LogP6.22
Rot. Bonds8

About 3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine

3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 24775292) has the molecular formula C24H20BrF2N3O3 and a molecular weight of 516.34 g/mol. Its IUPAC name is 3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID24775292
Molecular FormulaC24H20BrF2N3O3
Molecular Weight516.34 g/mol
Exact Mass515.07
IUPAC Name3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1cccc(-c2nn3c(-c4ccc(OC(F)F)c(OCC5CC5)c4)ccnc3c2Br)c1
InChIInChI=1S/C24H20BrF2N3O3/c1-31-17-4-2-3-16(11-17)22-21(25)23-28-10-9-18(30(23)29-22)15-7-8-19(33-24(26)27)20(12-15)32-13-14-5-6-14/h2-4,7-12,14,24H,5-6,13H2,1H3
InChIKeyAXJXHYBYUWOPPF-UHFFFAOYSA-N
XLogP6.22
TPSA57.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.34
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine (CID 24775292) is 3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine is COc1cccc(-c2nn3c(-c4ccc(OC(F)F)c(OCC5CC5)c4)ccnc3c2Br)c1.
What is the InChIKey of 3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is AXJXHYBYUWOPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF2N3O3/c1-31-17-4-2-3-16(11-17)22-21(25)23-28-10-9-18(30(23)29-22)15-7-8-19(33-24(26)27)20(12-15)32-13-14-5-6-14/h2-4,7-12,14,24H,5-6,13H2,1H3.
What are the key properties of 3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine?
3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 516.34 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 24775292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).