6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide

C21H18ClN7O3 — CID 174199478

IUPAC6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide
SMILESN#Cc1c(Nc2cc(Cl)nnc2C(N)=O)cccc1-c1cnn(C2CCC23OCCO3)c1
InChIInChI=1S/C21H18ClN7O3/c22-18-8-16(19(20(24)30)28-27-18)26-15-3-1-2-13(14(15)9-23)12-10-25-29(11-12)17-4-5-21(17)31-6-7-32-21/h1-3,8,10-11,17H,4-7H2,(H2,24,30)(H,26,27)
InChIKeyZDHKPKLSYLPPLH-UHFFFAOYSA-N
MW451.87 g/mol
LogP2.79
Rot. Bonds5

About 6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide

6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide (PubChem CID 174199478) has the molecular formula C21H18ClN7O3 and a molecular weight of 451.87 g/mol. Its IUPAC name is 6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide
PubChem CID174199478
Molecular FormulaC21H18ClN7O3
Molecular Weight451.87 g/mol
Exact Mass451.12
IUPAC Name6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide
SMILESN#Cc1c(Nc2cc(Cl)nnc2C(N)=O)cccc1-c1cnn(C2CCC23OCCO3)c1
InChIInChI=1S/C21H18ClN7O3/c22-18-8-16(19(20(24)30)28-27-18)26-15-3-1-2-13(14(15)9-23)12-10-25-29(11-12)17-4-5-21(17)31-6-7-32-21/h1-3,8,10-11,17H,4-7H2,(H2,24,30)(H,26,27)
InChIKeyZDHKPKLSYLPPLH-UHFFFAOYSA-N
XLogP2.79
TPSA140.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide?
The IUPAC name of 6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide (CID 174199478) is 6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide?
The canonical SMILES for 6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide is N#Cc1c(Nc2cc(Cl)nnc2C(N)=O)cccc1-c1cnn(C2CCC23OCCO3)c1.
What is the InChIKey of 6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide?
The InChIKey is ZDHKPKLSYLPPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O3/c22-18-8-16(19(20(24)30)28-27-18)26-15-3-1-2-13(14(15)9-23)12-10-25-29(11-12)17-4-5-21(17)31-6-7-32-21/h1-3,8,10-11,17H,4-7H2,(H2,24,30)(H,26,27).
What are the key properties of 6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide?
6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide has a molecular weight of 451.87 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-cyano-3-[1-(5,8-dioxaspiro[3.4]octan-3-yl)pyrazol-4-yl]anilino]pyridazine-3-carboxamide is sourced from PubChem (CID 174199478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).