2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline

C18H13F3N4O — CID 121484655

IUPAC2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline
SMILESCc1ncc2c(ccc3c(-c4ccc(OC(F)(F)F)cc4)n(C)nc32)n1
InChIInChI=1S/C18H13F3N4O/c1-10-22-9-14-15(23-10)8-7-13-16(14)24-25(2)17(13)11-3-5-12(6-4-11)26-18(19,20)21/h3-9H,1-2H3
InChIKeyIYDUBXJNPRXFEG-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.39
Rot. Bonds2

About 2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline

2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline (PubChem CID 121484655) has the molecular formula C18H13F3N4O and a molecular weight of 358.32 g/mol. Its IUPAC name is 2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline.

Molecular Properties

Compound Name2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline
PubChem CID121484655
Molecular FormulaC18H13F3N4O
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC Name2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline
SMILESCc1ncc2c(ccc3c(-c4ccc(OC(F)(F)F)cc4)n(C)nc32)n1
InChIInChI=1S/C18H13F3N4O/c1-10-22-9-14-15(23-10)8-7-13-16(14)24-25(2)17(13)11-3-5-12(6-4-11)26-18(19,20)21/h3-9H,1-2H3
InChIKeyIYDUBXJNPRXFEG-UHFFFAOYSA-N
XLogP4.39
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline?
The IUPAC name of 2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline (CID 121484655) is 2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline.
What is the SMILES notation for 2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline?
The canonical SMILES for 2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline is Cc1ncc2c(ccc3c(-c4ccc(OC(F)(F)F)cc4)n(C)nc32)n1.
What is the InChIKey of 2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline?
The InChIKey is IYDUBXJNPRXFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O/c1-10-22-9-14-15(23-10)8-7-13-16(14)24-25(2)17(13)11-3-5-12(6-4-11)26-18(19,20)21/h3-9H,1-2H3.
What are the key properties of 2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline?
2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline has a molecular weight of 358.32 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-f]quinazoline is sourced from PubChem (CID 121484655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).