3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine

C18H18F3N5O — CID 56673311

IUPAC3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine
SMILESCc1nnc(N2CCCC2)c2nn(-c3ccc(OC(F)(F)F)cc3)c(C)c12
InChIInChI=1S/C18H18F3N5O/c1-11-15-12(2)26(13-5-7-14(8-6-13)27-18(19,20)21)24-16(15)17(23-22-11)25-9-3-4-10-25/h5-8H,3-4,9-10H2,1-2H3
InChIKeyIHJFGPKQEKFKLS-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.93
Rot. Bonds3

About 3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine

3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine (PubChem CID 56673311) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine
PubChem CID56673311
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine
SMILESCc1nnc(N2CCCC2)c2nn(-c3ccc(OC(F)(F)F)cc3)c(C)c12
InChIInChI=1S/C18H18F3N5O/c1-11-15-12(2)26(13-5-7-14(8-6-13)27-18(19,20)21)24-16(15)17(23-22-11)25-9-3-4-10-25/h5-8H,3-4,9-10H2,1-2H3
InChIKeyIHJFGPKQEKFKLS-UHFFFAOYSA-N
XLogP3.93
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine?
The IUPAC name of 3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine (CID 56673311) is 3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine?
The canonical SMILES for 3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine is Cc1nnc(N2CCCC2)c2nn(-c3ccc(OC(F)(F)F)cc3)c(C)c12.
What is the InChIKey of 3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine?
The InChIKey is IHJFGPKQEKFKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-11-15-12(2)26(13-5-7-14(8-6-13)27-18(19,20)21)24-16(15)17(23-22-11)25-9-3-4-10-25/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine?
3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine has a molecular weight of 377.37 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-pyrrolidin-1-yl-2-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 56673311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).