N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride

C18H22ClF3N4O2 — CID 120652808

IUPACN-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
SMILESCCN[C@H](C)CNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O.Cl
InChIInChI=1S/C18H21F3N4O2.ClH/c1-4-22-11(2)10-23-17(27)16-15(26)8-12(3)25(24-16)14-7-5-6-13(9-14)18(19,20)21;/h5-9,11,22H,4,10H2,1-3H3,(H,23,27);1H/t11-;/m1./s1
InChIKeyLPGUUBJSZJOCAQ-RFVHGSKJSA-N
MW418.85 g/mol
LogP2.71
Rot. Bonds6

About N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride

N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride (PubChem CID 120652808) has the molecular formula C18H22ClF3N4O2 and a molecular weight of 418.85 g/mol. Its IUPAC name is N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
PubChem CID120652808
Molecular FormulaC18H22ClF3N4O2
Molecular Weight418.85 g/mol
Exact Mass418.14
IUPAC NameN-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
SMILESCCN[C@H](C)CNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O.Cl
InChIInChI=1S/C18H21F3N4O2.ClH/c1-4-22-11(2)10-23-17(27)16-15(26)8-12(3)25(24-16)14-7-5-6-13(9-14)18(19,20)21;/h5-9,11,22H,4,10H2,1-3H3,(H,23,27);1H/t11-;/m1./s1
InChIKeyLPGUUBJSZJOCAQ-RFVHGSKJSA-N
XLogP2.71
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 32628634
N-(3-hydroxypropyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78821543
N-(1-amino-3-methyl-1-oxopentan-2-yl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78814159
N-(1-aminopropan-2-yl)-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119584444
N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27333005
2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198752
N-[(3-carbamoylphenyl)methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 32636927
6-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46691904
N-(2-fluorophenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27825520
6-methyl-4-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 43055975
N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 42571902

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride?
The IUPAC name of N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride (CID 120652808) is N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride is CCN[C@H](C)CNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O.Cl.
What is the InChIKey of N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride?
The InChIKey is LPGUUBJSZJOCAQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C18H21F3N4O2.ClH/c1-4-22-11(2)10-23-17(27)16-15(26)8-12(3)25(24-16)14-7-5-6-13(9-14)18(19,20)21;/h5-9,11,22H,4,10H2,1-3H3,(H,23,27);1H/t11-;/m1./s1.
What are the key properties of N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride?
N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride has a molecular weight of 418.85 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120652808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).