4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C19H20ClN3O2 — CID 5150932

IUPAC4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(C(=O)CCl)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H20ClN3O2/c1-12-10-16(17(24)11-20)13(2)22(12)18-14(3)21(4)23(19(18)25)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3
InChIKeyRGVJYHXOUGSGIM-UHFFFAOYSA-N
MW357.84 g/mol
LogP3.31
Rot. Bonds4

About 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 5150932) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID5150932
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1cc(C(=O)CCl)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H20ClN3O2/c1-12-10-16(17(24)11-20)13(2)22(12)18-14(3)21(4)23(19(18)25)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3
InChIKeyRGVJYHXOUGSGIM-UHFFFAOYSA-N
XLogP3.31
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 5150932) is 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1cc(C(=O)CCl)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is RGVJYHXOUGSGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-12-10-16(17(24)11-20)13(2)22(12)18-14(3)21(4)23(19(18)25)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3.
What are the key properties of 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 357.84 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 5150932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).