3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine

C21H16BrClF2N4O — CID 11397785

IUPAC3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine
SMILESCc1nc(OCC(C)(F)F)c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2n1
InChIInChI=1S/C21H16BrClF2N4O/c1-12-26-17-18(20(27-12)30-11-21(2,24)25)28-29(16-6-4-3-5-15(16)23)19(17)13-7-9-14(22)10-8-13/h3-10H,11H2,1-2H3
InChIKeyJKCCFHBCLVZJPB-UHFFFAOYSA-N
MW493.74 g/mol
LogP6.24
Rot. Bonds5

About 3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine

3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine (PubChem CID 11397785) has the molecular formula C21H16BrClF2N4O and a molecular weight of 493.74 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine
PubChem CID11397785
Molecular FormulaC21H16BrClF2N4O
Molecular Weight493.74 g/mol
Exact Mass492.02
IUPAC Name3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine
SMILESCc1nc(OCC(C)(F)F)c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2n1
InChIInChI=1S/C21H16BrClF2N4O/c1-12-26-17-18(20(27-12)30-11-21(2,24)25)28-29(16-6-4-3-5-15(16)23)19(17)13-7-9-14(22)10-8-13/h3-10H,11H2,1-2H3
InChIKeyJKCCFHBCLVZJPB-UHFFFAOYSA-N
XLogP6.24
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.74
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine?
The IUPAC name of 3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine (CID 11397785) is 3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine is Cc1nc(OCC(C)(F)F)c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2n1.
What is the InChIKey of 3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine?
The InChIKey is JKCCFHBCLVZJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClF2N4O/c1-12-26-17-18(20(27-12)30-11-21(2,24)25)28-29(16-6-4-3-5-15(16)23)19(17)13-7-9-14(22)10-8-13/h3-10H,11H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine?
3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine has a molecular weight of 493.74 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(2-chlorophenyl)-7-(2,2-difluoropropoxy)-5-methylpyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 11397785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).