3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one

C18H16ClN3O2 — CID 19958386

IUPAC3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one
SMILESCc1ccc(C(=O)c2[nH]c(C(C)c3ccc(=O)[nH]n3)cc2Cl)cc1
InChIInChI=1S/C18H16ClN3O2/c1-10-3-5-12(6-4-10)18(24)17-13(19)9-15(20-17)11(2)14-7-8-16(23)22-21-14/h3-9,11,20H,1-2H3,(H,22,23)
InChIKeyPMQAIGLRZFMGAF-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.44
Rot. Bonds4

About 3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one

3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one (PubChem CID 19958386) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one
PubChem CID19958386
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one
SMILESCc1ccc(C(=O)c2[nH]c(C(C)c3ccc(=O)[nH]n3)cc2Cl)cc1
InChIInChI=1S/C18H16ClN3O2/c1-10-3-5-12(6-4-10)18(24)17-13(19)9-15(20-17)11(2)14-7-8-16(23)22-21-14/h3-9,11,20H,1-2H3,(H,22,23)
InChIKeyPMQAIGLRZFMGAF-UHFFFAOYSA-N
XLogP3.44
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one (CID 19958386) is 3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one is Cc1ccc(C(=O)c2[nH]c(C(C)c3ccc(=O)[nH]n3)cc2Cl)cc1.
What is the InChIKey of 3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one?
The InChIKey is PMQAIGLRZFMGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-10-3-5-12(6-4-10)18(24)17-13(19)9-15(20-17)11(2)14-7-8-16(23)22-21-14/h3-9,11,20H,1-2H3,(H,22,23).
What are the key properties of 3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one?
3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one has a molecular weight of 341.80 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-chloro-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]ethyl]-1H-pyridazin-6-one is sourced from PubChem (CID 19958386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).