3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide

C16H18ClN3O2 — CID 70516365

IUPAC3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide
SMILESCc1cc(=O)[nH]nc1-c1ccc(NC(=O)C(C)(C)CCl)cc1
InChIInChI=1S/C16H18ClN3O2/c1-10-8-13(21)19-20-14(10)11-4-6-12(7-5-11)18-15(22)16(2,3)9-17/h4-8H,9H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyIQUSQSKECCQIIE-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.95
Rot. Bonds4

About 3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide

3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide (PubChem CID 70516365) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide
PubChem CID70516365
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide
SMILESCc1cc(=O)[nH]nc1-c1ccc(NC(=O)C(C)(C)CCl)cc1
InChIInChI=1S/C16H18ClN3O2/c1-10-8-13(21)19-20-14(10)11-4-6-12(7-5-11)18-15(22)16(2,3)9-17/h4-8H,9H2,1-3H3,(H,18,22)(H,19,21)
InChIKeyIQUSQSKECCQIIE-UHFFFAOYSA-N
XLogP2.95
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide (CID 70516365) is 3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide is Cc1cc(=O)[nH]nc1-c1ccc(NC(=O)C(C)(C)CCl)cc1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide?
The InChIKey is IQUSQSKECCQIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-10-8-13(21)19-20-14(10)11-4-6-12(7-5-11)18-15(22)16(2,3)9-17/h4-8H,9H2,1-3H3,(H,18,22)(H,19,21).
What are the key properties of 3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide has a molecular weight of 319.79 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[4-(4-methyl-6-oxo-1H-pyridazin-3-yl)phenyl]propanamide is sourced from PubChem (CID 70516365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).