1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile

C21H13Cl2N5O3 — CID 167591803

IUPAC1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile
SMILESN#CC1=NN(c2cc(Cl)c(Oc3ccc4ncn(C5CC5)c4c3)c(Cl)c2)C(=O)CC1=O
InChIInChI=1S/C21H13Cl2N5O3/c22-14-5-12(28-20(30)8-19(29)17(9-24)26-28)6-15(23)21(14)31-13-3-4-16-18(7-13)27(10-25-16)11-1-2-11/h3-7,10-11H,1-2,8H2
InChIKeyTUYQHTKSEWYVEF-UHFFFAOYSA-N
MW454.27 g/mol
LogP4.66
Rot. Bonds4

About 1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile

1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile (PubChem CID 167591803) has the molecular formula C21H13Cl2N5O3 and a molecular weight of 454.27 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile.

Molecular Properties

Compound Name1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile
PubChem CID167591803
Molecular FormulaC21H13Cl2N5O3
Molecular Weight454.27 g/mol
Exact Mass453.04
IUPAC Name1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile
SMILESN#CC1=NN(c2cc(Cl)c(Oc3ccc4ncn(C5CC5)c4c3)c(Cl)c2)C(=O)CC1=O
InChIInChI=1S/C21H13Cl2N5O3/c22-14-5-12(28-20(30)8-19(29)17(9-24)26-28)6-15(23)21(14)31-13-3-4-16-18(7-13)27(10-25-16)11-1-2-11/h3-7,10-11H,1-2,8H2
InChIKeyTUYQHTKSEWYVEF-UHFFFAOYSA-N
XLogP4.66
TPSA100.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_D(1)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile?
The IUPAC name of 1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile (CID 167591803) is 1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile.
What is the SMILES notation for 1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile?
The canonical SMILES for 1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile is N#CC1=NN(c2cc(Cl)c(Oc3ccc4ncn(C5CC5)c4c3)c(Cl)c2)C(=O)CC1=O.
What is the InChIKey of 1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile?
The InChIKey is TUYQHTKSEWYVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O3/c22-14-5-12(28-20(30)8-19(29)17(9-24)26-28)6-15(23)21(14)31-13-3-4-16-18(7-13)27(10-25-16)11-1-2-11/h3-7,10-11H,1-2,8H2.
What are the key properties of 1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile?
1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile has a molecular weight of 454.27 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-(3-cyclopropylbenzimidazol-5-yl)oxyphenyl]-4,6-dioxopyridazine-3-carbonitrile is sourced from PubChem (CID 167591803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).