6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide

C21H21Cl2N4O+ — CID 163556010

IUPAC6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide
SMILESCC1(C)C(C=C2C=C(Cl)C(C#N)=C[CH+]2)C(C)(C)C1NC(=O)c1ccc(Cl)nn1
InChIInChI=1S/C21H20Cl2N4O/c1-20(2)16(10-12-5-6-13(11-24)14(22)9-12)21(3,4)19(20)25-18(28)15-7-8-17(23)27-26-15/h5-10,16,19H,1-4H3/p+1
InChIKeyFNCLSKRFMZXYMF-UHFFFAOYSA-O
MW416.33 g/mol
LogP4.63
Rot. Bonds3

About 6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide

6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide (PubChem CID 163556010) has the molecular formula C21H21Cl2N4O+ and a molecular weight of 416.33 g/mol. Its IUPAC name is 6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide
PubChem CID163556010
Molecular FormulaC21H21Cl2N4O+
Molecular Weight416.33 g/mol
Exact Mass415.11
IUPAC Name6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide
SMILESCC1(C)C(C=C2C=C(Cl)C(C#N)=C[CH+]2)C(C)(C)C1NC(=O)c1ccc(Cl)nn1
InChIInChI=1S/C21H20Cl2N4O/c1-20(2)16(10-12-5-6-13(11-24)14(22)9-12)21(3,4)19(20)25-18(28)15-7-8-17(23)27-26-15/h5-10,16,19H,1-4H3/p+1
InChIKeyFNCLSKRFMZXYMF-UHFFFAOYSA-O
XLogP4.63
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide with MolForge

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Related Compounds

6-chloro-N-(1-methylpiperidin-4-yl)pyridazine-3-carboxamide hydrochloride
CID 54595913
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CID 61040531
6-chloro-N-[(4-cyano-2-fluorophenyl)methyl]pyridazine-3-carboxamide
CID 108086159
6-chloro-N-(3-methylbutyl)pyridazine-3-carboxamide
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6-Chloropyridazine-3-carboxylic acid (3-phenylpropyl)amide
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CID 54944742
6-chloro-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide
CID 58073334
6-chloro-N-(2-methylpropyl)pyridazine-3-carboxamide
CID 60858859
N-benzyl-6-chloropyridazine-3-carboxamide
CID 60859188
6-chloro-N-(2-phenylethyl)pyridazine-3-carboxamide
CID 60860161
6-Chloropyridazine-3-carboxylic acid (2-phenylpropyl)amide
CID 61041212
6-chloro-N-hexylpyridazine-3-carboxamide
CID 61041519

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?
The IUPAC name of 6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide (CID 163556010) is 6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide is CC1(C)C(C=C2C=C(Cl)C(C#N)=C[CH+]2)C(C)(C)C1NC(=O)c1ccc(Cl)nn1.
What is the InChIKey of 6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?
The InChIKey is FNCLSKRFMZXYMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20Cl2N4O/c1-20(2)16(10-12-5-6-13(11-24)14(22)9-12)21(3,4)19(20)25-18(28)15-7-8-17(23)27-26-15/h5-10,16,19H,1-4H3/p+1.
What are the key properties of 6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?
6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide has a molecular weight of 416.33 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-[(3-chloro-4-cyanocyclohexa-2,4-dien-1-ylidene)methyl]-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide is sourced from PubChem (CID 163556010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).