6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide

C18H18Cl2N4O2 — CID 171071519

IUPAC6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)C3CC=C(Cl)N=N3)CC2)cc1Cl
InChIInChI=1S/C18H18Cl2N4O2/c19-15-9-14(4-1-11(15)10-21)26-13-5-2-12(3-6-13)22-18(25)16-7-8-17(20)24-23-16/h1,4,8-9,12-13,16H,2-3,5-7H2,(H,22,25)
InChIKeyVNPYKARVNRTEJI-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.32
Rot. Bonds4

About 6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide

6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide (PubChem CID 171071519) has the molecular formula C18H18Cl2N4O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is 6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide
PubChem CID171071519
Molecular FormulaC18H18Cl2N4O2
Molecular Weight393.27 g/mol
Exact Mass392.08
IUPAC Name6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)C3CC=C(Cl)N=N3)CC2)cc1Cl
InChIInChI=1S/C18H18Cl2N4O2/c19-15-9-14(4-1-11(15)10-21)26-13-5-2-12(3-6-13)22-18(25)16-7-8-17(20)24-23-16/h1,4,8-9,12-13,16H,2-3,5-7H2,(H,22,25)
InChIKeyVNPYKARVNRTEJI-UHFFFAOYSA-N
XLogP4.32
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide?
The IUPAC name of 6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide (CID 171071519) is 6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)C3CC=C(Cl)N=N3)CC2)cc1Cl.
What is the InChIKey of 6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide?
The InChIKey is VNPYKARVNRTEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2/c19-15-9-14(4-1-11(15)10-21)26-13-5-2-12(3-6-13)22-18(25)16-7-8-17(20)24-23-16/h1,4,8-9,12-13,16H,2-3,5-7H2,(H,22,25).
What are the key properties of 6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide?
6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide has a molecular weight of 393.27 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-3,4-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 171071519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).