(4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone

C21H22ClN3O2 — CID 22371975

IUPAC(4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone
SMILESCc1cc(Cc2ccc(OC(C)C)nn2)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2/c1-13(2)27-19-10-9-17(23-24-19)12-18-11-14(3)20(25(18)4)21(26)15-5-7-16(22)8-6-15/h5-11,13H,12H2,1-4H3
InChIKeyCUBXYJPLDZAYNM-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.39
Rot. Bonds6

About (4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone

(4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone (PubChem CID 22371975) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone
PubChem CID22371975
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone
SMILESCc1cc(Cc2ccc(OC(C)C)nn2)n(C)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2/c1-13(2)27-19-10-9-17(23-24-19)12-18-11-14(3)20(25(18)4)21(26)15-5-7-16(22)8-6-15/h5-11,13H,12H2,1-4H3
InChIKeyCUBXYJPLDZAYNM-UHFFFAOYSA-N
XLogP4.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone (CID 22371975) is (4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone is Cc1cc(Cc2ccc(OC(C)C)nn2)n(C)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone?
The InChIKey is CUBXYJPLDZAYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-13(2)27-19-10-9-17(23-24-19)12-18-11-14(3)20(25(18)4)21(26)15-5-7-16(22)8-6-15/h5-11,13H,12H2,1-4H3.
What are the key properties of (4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone?
(4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone has a molecular weight of 383.88 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1,3-dimethyl-5-[(6-propan-2-yloxypyridazin-3-yl)methyl]pyrrol-2-yl]methanone is sourced from PubChem (CID 22371975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).