3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride

C17H18ClF3N4O2 — CID 119412676

IUPAC3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride
SMILESCc1cc(=O)c(C(=O)N2CC[C@@H](N)C2)nn1-c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C17H17F3N4O2.ClH/c1-10-7-14(25)15(16(26)23-6-5-12(21)9-23)22-24(10)13-4-2-3-11(8-13)17(18,19)20;/h2-4,7-8,12H,5-6,9,21H2,1H3;1H/t12-;/m1./s1
InChIKeyDBCPQCOXBXAXKX-UTONKHPSSA-N
MW402.80 g/mol
LogP2.15
Rot. Bonds2

About 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride

3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride (PubChem CID 119412676) has the molecular formula C17H18ClF3N4O2 and a molecular weight of 402.80 g/mol. Its IUPAC name is 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride
PubChem CID119412676
Molecular FormulaC17H18ClF3N4O2
Molecular Weight402.80 g/mol
Exact Mass402.11
IUPAC Name3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride
SMILESCc1cc(=O)c(C(=O)N2CC[C@@H](N)C2)nn1-c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C17H17F3N4O2.ClH/c1-10-7-14(25)15(16(26)23-6-5-12(21)9-23)22-24(10)13-4-2-3-11(8-13)17(18,19)20;/h2-4,7-8,12H,5-6,9,21H2,1H3;1H/t12-;/m1./s1
InChIKeyDBCPQCOXBXAXKX-UTONKHPSSA-N
XLogP2.15
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride with MolForge

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Related Compounds

6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46564640
6-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 55395568
6-methyl-3-(4-propanoyl-1,4-diazepane-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 60538577
3-(4-benzylpiperazine-1-carbonyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 27825031
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
6-methyl-3-(2-methylpiperazine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 119472896
3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 27756533
2-[4-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 31349526
N-cyclohexyl-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 9071191
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
methyl 1-[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 55513260
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 119483274

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride?
The IUPAC name of 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride (CID 119412676) is 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride.
What is the SMILES notation for 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride?
The canonical SMILES for 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride is Cc1cc(=O)c(C(=O)N2CC[C@@H](N)C2)nn1-c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride?
The InChIKey is DBCPQCOXBXAXKX-UTONKHPSSA-N. The full InChI is InChI=1S/C17H17F3N4O2.ClH/c1-10-7-14(25)15(16(26)23-6-5-12(21)9-23)22-24(10)13-4-2-3-11(8-13)17(18,19)20;/h2-4,7-8,12H,5-6,9,21H2,1H3;1H/t12-;/m1./s1.
What are the key properties of 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride?
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride has a molecular weight of 402.80 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-aminopyrrolidine-1-carbonyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride is sourced from PubChem (CID 119412676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).