6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane

C21H26ClN6O2PS — CID 170719686

IUPAC6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane
SMILESCC.Cn1nc(-c2ccc(Nc3cc(Cl)nnc3C(N)=O)s2)cc1P(=O)(C1CC1)C1CC1
InChIInChI=1S/C19H20ClN6O2PS.C2H6/c1-26-17(29(28,10-2-3-10)11-4-5-11)9-12(25-26)14-6-7-16(30-14)22-13-8-15(20)23-24-18(13)19(21)27;1-2/h6-11H,2-5H2,1H3,(H2,21,27)(H,22,23);1-2H3
InChIKeyLEZBNPYEJKBQEU-UHFFFAOYSA-N
MW492.97 g/mol
LogP4.77
Rot. Bonds7

About 6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane

6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane (PubChem CID 170719686) has the molecular formula C21H26ClN6O2PS and a molecular weight of 492.97 g/mol. Its IUPAC name is 6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane.

Molecular Properties

Compound Name6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane
PubChem CID170719686
Molecular FormulaC21H26ClN6O2PS
Molecular Weight492.97 g/mol
Exact Mass492.13
IUPAC Name6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane
SMILESCC.Cn1nc(-c2ccc(Nc3cc(Cl)nnc3C(N)=O)s2)cc1P(=O)(C1CC1)C1CC1
InChIInChI=1S/C19H20ClN6O2PS.C2H6/c1-26-17(29(28,10-2-3-10)11-4-5-11)9-12(25-26)14-6-7-16(30-14)22-13-8-15(20)23-24-18(13)19(21)27;1-2/h6-11H,2-5H2,1H3,(H2,21,27)(H,22,23);1-2H3
InChIKeyLEZBNPYEJKBQEU-UHFFFAOYSA-N
XLogP4.77
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane?
The IUPAC name of 6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane (CID 170719686) is 6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane.
What is the SMILES notation for 6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane?
The canonical SMILES for 6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane is CC.Cn1nc(-c2ccc(Nc3cc(Cl)nnc3C(N)=O)s2)cc1P(=O)(C1CC1)C1CC1.
What is the InChIKey of 6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane?
The InChIKey is LEZBNPYEJKBQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN6O2PS.C2H6/c1-26-17(29(28,10-2-3-10)11-4-5-11)9-12(25-26)14-6-7-16(30-14)22-13-8-15(20)23-24-18(13)19(21)27;1-2/h6-11H,2-5H2,1H3,(H2,21,27)(H,22,23);1-2H3.
What are the key properties of 6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane?
6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane has a molecular weight of 492.97 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[5-(5-dicyclopropylphosphoryl-1-methylpyrazol-3-yl)thiophen-2-yl]amino]pyridazine-3-carboxamide;ethane is sourced from PubChem (CID 170719686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).