N-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide

C22H18ClN3O2 — CID 134796585

IUPACN-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NCc2cccc(Cl)c2)nn2cccc12
InChIInChI=1S/C22H18ClN3O2/c1-28-21-10-3-2-8-17(21)18-13-19(25-26-11-5-9-20(18)26)22(27)24-14-15-6-4-7-16(23)12-15/h2-13H,14H2,1H3,(H,24,27)
InChIKeyOXRIAHSMAGKQIH-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.59
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide

N-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 134796585) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID134796585
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NCc2cccc(Cl)c2)nn2cccc12
InChIInChI=1S/C22H18ClN3O2/c1-28-21-10-3-2-8-17(21)18-13-19(25-26-11-5-9-20(18)26)22(27)24-14-15-6-4-7-16(23)12-15/h2-13H,14H2,1H3,(H,24,27)
InChIKeyOXRIAHSMAGKQIH-UHFFFAOYSA-N
XLogP4.59
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide (CID 134796585) is N-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide is COc1ccccc1-c1cc(C(=O)NCc2cccc(Cl)c2)nn2cccc12.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is OXRIAHSMAGKQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-28-21-10-3-2-8-17(21)18-13-19(25-26-11-5-9-20(18)26)22(27)24-14-15-6-4-7-16(23)12-15/h2-13H,14H2,1H3,(H,24,27).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide?
N-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-(2-methoxyphenyl)pyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 134796585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).