(E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one

C19H17F3N4O — CID 11234175

IUPAC(E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one
SMILESCc1ccc2c(C(=O)/C=C/N(C)C)c(-c3ccc(C(F)(F)F)cc3)nn2n1
InChIInChI=1S/C19H17F3N4O/c1-12-4-9-15-17(16(27)10-11-25(2)3)18(24-26(15)23-12)13-5-7-14(8-6-13)19(20,21)22/h4-11H,1-3H3/b11-10+
InChIKeyUNPSQFVTQJLBSS-ZHACJKMWSA-N
MW374.37 g/mol
LogP3.98
Rot. Bonds4

About (E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one

(E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one (PubChem CID 11234175) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one
PubChem CID11234175
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name(E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one
SMILESCc1ccc2c(C(=O)/C=C/N(C)C)c(-c3ccc(C(F)(F)F)cc3)nn2n1
InChIInChI=1S/C19H17F3N4O/c1-12-4-9-15-17(16(27)10-11-25(2)3)18(24-26(15)23-12)13-5-7-14(8-6-13)19(20,21)22/h4-11H,1-3H3/b11-10+
InChIKeyUNPSQFVTQJLBSS-ZHACJKMWSA-N
XLogP3.98
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one (CID 11234175) is (E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one is Cc1ccc2c(C(=O)/C=C/N(C)C)c(-c3ccc(C(F)(F)F)cc3)nn2n1.
What is the InChIKey of (E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one?
The InChIKey is UNPSQFVTQJLBSS-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H17F3N4O/c1-12-4-9-15-17(16(27)10-11-25(2)3)18(24-26(15)23-12)13-5-7-14(8-6-13)19(20,21)22/h4-11H,1-3H3/b11-10+.
What are the key properties of (E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one has a molecular weight of 374.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 11234175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).