6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one

C21H20ClN3O2 — CID 19958460

IUPAC6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1nc(C(C)c2cc(C)c(C(=O)c3ccc(Cl)cc3)[nH]2)ccc1=O
InChIInChI=1S/C21H20ClN3O2/c1-4-11-25-19(26)10-9-17(24-25)14(3)18-12-13(2)20(23-18)21(27)15-5-7-16(22)8-6-15/h4-10,12,14,23H,1,11H2,2-3H3
InChIKeyUSGACRMJJNBGCC-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.10
Rot. Bonds6

About 6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one

6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one (PubChem CID 19958460) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one
PubChem CID19958460
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1nc(C(C)c2cc(C)c(C(=O)c3ccc(Cl)cc3)[nH]2)ccc1=O
InChIInChI=1S/C21H20ClN3O2/c1-4-11-25-19(26)10-9-17(24-25)14(3)18-12-13(2)20(23-18)21(27)15-5-7-16(22)8-6-15/h4-10,12,14,23H,1,11H2,2-3H3
InChIKeyUSGACRMJJNBGCC-UHFFFAOYSA-N
XLogP4.10
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one (CID 19958460) is 6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one is C=CCn1nc(C(C)c2cc(C)c(C(=O)c3ccc(Cl)cc3)[nH]2)ccc1=O.
What is the InChIKey of 6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one?
The InChIKey is USGACRMJJNBGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-4-11-25-19(26)10-9-17(24-25)14(3)18-12-13(2)20(23-18)21(27)15-5-7-16(22)8-6-15/h4-10,12,14,23H,1,11H2,2-3H3.
What are the key properties of 6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one?
6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one has a molecular weight of 381.86 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[5-(4-chlorobenzoyl)-4-methyl-1H-pyrrol-2-yl]ethyl]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 19958460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).