4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane

C21H31ClN8O — CID 164600169

IUPAC4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane
SMILESCC.CC.[H]/N=C/C=N\Nc1ncc(NC(=O)C2CC(C)(C)c3c2cnnc3N)cc1Cl
InChIInChI=1S/C17H19ClN8O.2C2H6/c1-17(2)6-10(11-8-23-25-14(20)13(11)17)16(27)24-9-5-12(18)15(21-7-9)26-22-4-3-19;2*1-2/h3-5,7-8,10,19H,6H2,1-2H3,(H2,20,25)(H,21,26)(H,24,27);2*1-2H3/b19-3+,22-4-;;
InChIKeyFRCSEODBWAYGQV-OQLDCZEESA-N
MW446.99 g/mol
LogP4.61
Rot. Bonds5

About 4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane

4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane (PubChem CID 164600169) has the molecular formula C21H31ClN8O and a molecular weight of 446.99 g/mol. Its IUPAC name is 4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane.

Molecular Properties

Compound Name4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane
PubChem CID164600169
Molecular FormulaC21H31ClN8O
Molecular Weight446.99 g/mol
Exact Mass446.23
IUPAC Name4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane
SMILESCC.CC.[H]/N=C/C=N\Nc1ncc(NC(=O)C2CC(C)(C)c3c2cnnc3N)cc1Cl
InChIInChI=1S/C17H19ClN8O.2C2H6/c1-17(2)6-10(11-8-23-25-14(20)13(11)17)16(27)24-9-5-12(18)15(21-7-9)26-22-4-3-19;2*1-2/h3-5,7-8,10,19H,6H2,1-2H3,(H2,20,25)(H,21,26)(H,24,27);2*1-2H3/b19-3+,22-4-;;
InChIKeyFRCSEODBWAYGQV-OQLDCZEESA-N
XLogP4.61
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane?
The IUPAC name of 4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane (CID 164600169) is 4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane.
What is the SMILES notation for 4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane?
The canonical SMILES for 4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane is CC.CC.[H]/N=C/C=N\Nc1ncc(NC(=O)C2CC(C)(C)c3c2cnnc3N)cc1Cl.
What is the InChIKey of 4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane?
The InChIKey is FRCSEODBWAYGQV-OQLDCZEESA-N. The full InChI is InChI=1S/C17H19ClN8O.2C2H6/c1-17(2)6-10(11-8-23-25-14(20)13(11)17)16(27)24-9-5-12(18)15(21-7-9)26-22-4-3-19;2*1-2/h3-5,7-8,10,19H,6H2,1-2H3,(H2,20,25)(H,21,26)(H,24,27);2*1-2H3/b19-3+,22-4-;;.
What are the key properties of 4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane?
4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane has a molecular weight of 446.99 g/mol, XLogP of 4.61, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane is sourced from PubChem (CID 164600169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).