6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C19H22F3N3O2 — CID 32628634

IUPAC6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCCC(C)C)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O2/c1-12(2)6-5-9-23-18(27)17-16(26)10-13(3)25(24-17)15-8-4-7-14(11-15)19(20,21)22/h4,7-8,10-12H,5-6,9H2,1-3H3,(H,23,27)
InChIKeyZLLZWJLXWHJPFW-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.73
Rot. Bonds6

About 6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 32628634) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID32628634
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCCC(C)C)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O2/c1-12(2)6-5-9-23-18(27)17-16(26)10-13(3)25(24-17)15-8-4-7-14(11-15)19(20,21)22/h4,7-8,10-12H,5-6,9H2,1-3H3,(H,23,27)
InChIKeyZLLZWJLXWHJPFW-UHFFFAOYSA-N
XLogP3.73
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxypropyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78821543
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
N-[3-(2-fluorophenoxy)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 42571902
6-methyl-4-oxo-N-(3-phenylmethoxypropyl)-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 41365851
N-[(2R)-2-(ethylamino)propyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 120652808
N-(1-amino-3-methyl-1-oxopentan-2-yl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78814159
N-(2-fluorophenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27825520
N-cyclohexyl-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 9071191
2-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198752
N-(1-aminopropan-2-yl)-N,6-dimethyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119584444
6-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46691904
N-[[4-(diethylaminomethyl)phenyl]methyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 27333005

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 32628634) is 6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NCCCC(C)C)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is ZLLZWJLXWHJPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-12(2)6-5-9-23-18(27)17-16(26)10-13(3)25(24-17)15-8-4-7-14(11-15)19(20,21)22/h4,7-8,10-12H,5-6,9H2,1-3H3,(H,23,27).
What are the key properties of 6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(4-methylpentyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 32628634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).