N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide

C12H16ClN3O — CID 104670858

IUPACN-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide
SMILESCCc1nnc(C)cc1C(=O)NC/C=C/CCl
InChIInChI=1S/C12H16ClN3O/c1-3-11-10(8-9(2)15-16-11)12(17)14-7-5-4-6-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)/b5-4+
InChIKeyYYDWQRFJCOSVHN-SNAWJCMRSA-N
MW253.73 g/mol
LogP1.87
Rot. Bonds5

About N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide

N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide (PubChem CID 104670858) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide
PubChem CID104670858
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide
SMILESCCc1nnc(C)cc1C(=O)NC/C=C/CCl
InChIInChI=1S/C12H16ClN3O/c1-3-11-10(8-9(2)15-16-11)12(17)14-7-5-4-6-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)/b5-4+
InChIKeyYYDWQRFJCOSVHN-SNAWJCMRSA-N
XLogP1.87
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide (CID 104670858) is N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide is CCc1nnc(C)cc1C(=O)NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide?
The InChIKey is YYDWQRFJCOSVHN-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-3-11-10(8-9(2)15-16-11)12(17)14-7-5-4-6-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)/b5-4+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide?
N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide has a molecular weight of 253.73 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide is sourced from PubChem (CID 104670858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).