6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one

C16H14F3N3O3 — CID 71890702

IUPAC6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCc1c(Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N3O3/c1-9-11(3-2-4-14(9)22(24)25)8-21-15(23)12(16(17,18)19)7-13(20-21)10-5-6-10/h2-4,7,10H,5-6,8H2,1H3
InChIKeySEPUXBSYEPBTOV-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.40
Rot. Bonds4

About 6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one

6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 71890702) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is 6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
PubChem CID71890702
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC Name6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
SMILESCc1c(Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N3O3/c1-9-11(3-2-4-14(9)22(24)25)8-21-15(23)12(16(17,18)19)7-13(20-21)10-5-6-10/h2-4,7,10H,5-6,8H2,1H3
InChIKeySEPUXBSYEPBTOV-UHFFFAOYSA-N
XLogP3.40
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 115592846
2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-cyclopropyl-4-(trifluoromethyl)pyridazin-3-one
CID 55876066
4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol
CID 60506340
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582430
6-cyclopropyl-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 71890692
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine
CID 122138396
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]-N-[4-(3-methylphenoxy)phenyl]acetamide
CID 55876072
1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine
CID 79542688
cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol
CID 79098208

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one (CID 71890702) is 6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is Cc1c(Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is SEPUXBSYEPBTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c1-9-11(3-2-4-14(9)22(24)25)8-21-15(23)12(16(17,18)19)7-13(20-21)10-5-6-10/h2-4,7,10H,5-6,8H2,1H3.
What are the key properties of 6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one?
6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 353.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 71890702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).