1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone

C19H14Cl2FN3O3 — CID 147842717

IUPAC1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone
SMILESO=C(Cc1cnn(C2COC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C19H14Cl2FN3O3/c20-13-1-2-14(21)18(22)17(13)19(27)11-4-15(23-6-11)16(26)3-10-5-24-25(7-10)12-8-28-9-12/h1-2,4-7,12,23H,3,8-9H2
InChIKeyHTHCXEQJKPEKDF-UHFFFAOYSA-N
MW422.24 g/mol
LogP3.88
Rot. Bonds6

About 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone

1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone (PubChem CID 147842717) has the molecular formula C19H14Cl2FN3O3 and a molecular weight of 422.24 g/mol. Its IUPAC name is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone
PubChem CID147842717
Molecular FormulaC19H14Cl2FN3O3
Molecular Weight422.24 g/mol
Exact Mass421.04
IUPAC Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone
SMILESO=C(Cc1cnn(C2COC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C19H14Cl2FN3O3/c20-13-1-2-14(21)18(22)17(13)19(27)11-4-15(23-6-11)16(26)3-10-5-24-25(7-10)12-8-28-9-12/h1-2,4-7,12,23H,3,8-9H2
InChIKeyHTHCXEQJKPEKDF-UHFFFAOYSA-N
XLogP3.88
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone (CID 147842717) is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone is O=C(Cc1cnn(C2COC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.
What is the InChIKey of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone?
The InChIKey is HTHCXEQJKPEKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FN3O3/c20-13-1-2-14(21)18(22)17(13)19(27)11-4-15(23-6-11)16(26)3-10-5-24-25(7-10)12-8-28-9-12/h1-2,4-7,12,23H,3,8-9H2.
What are the key properties of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone?
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone has a molecular weight of 422.24 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(oxetan-3-yl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 147842717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).