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

C18H14Cl2FN3O3 — CID 148578222

IUPAC1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone
SMILESO=C(Cc1cnn(CCO)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C18H14Cl2FN3O3/c19-12-1-2-13(20)17(21)16(12)18(27)11-6-14(22-8-11)15(26)5-10-7-23-24(9-10)3-4-25/h1-2,6-9,22,25H,3-5H2
InChIKeyMYFJYCMYGMMYIZ-UHFFFAOYSA-N
MW410.23 g/mol
LogP3.31
Rot. Bonds7

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

1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone (PubChem CID 148578222) has the molecular formula C18H14Cl2FN3O3 and a molecular weight of 410.23 g/mol. Its IUPAC name is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone
PubChem CID148578222
Molecular FormulaC18H14Cl2FN3O3
Molecular Weight410.23 g/mol
Exact Mass409.04
IUPAC Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone
SMILESO=C(Cc1cnn(CCO)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C18H14Cl2FN3O3/c19-12-1-2-13(20)17(21)16(12)18(27)11-6-14(22-8-11)15(26)5-10-7-23-24(9-10)3-4-25/h1-2,6-9,22,25H,3-5H2
InChIKeyMYFJYCMYGMMYIZ-UHFFFAOYSA-N
XLogP3.31
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Erk5-IN-4
CID 118959090
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118958989
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 118959064
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610428
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 134610638
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 134610693
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-methylpyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 118959016
3-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 118958980
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxolan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118958984
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118958999
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide
CID 118959000
4-(2-chloro-6-fluorobenzoyl)-N-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 118959013

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone (CID 148578222) is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone is O=C(Cc1cnn(CCO)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-(2-hydroxyethyl)pyrazol-4-yl]ethanone?
The InChIKey is MYFJYCMYGMMYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3O3/c19-12-1-2-13(20)17(21)16(12)18(27)11-6-14(22-8-11)15(26)5-10-7-23-24(9-10)3-4-25/h1-2,6-9,22,25H,3-5H2.
What are the key properties of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone?
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone has a molecular weight of 410.23 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 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-(2-hydroxyethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 148578222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).