1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone

C20H18ClF4N3O2 — CID 154636069

IUPAC1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(CC(C)(C)O)c1C(F)(F)F
InChIInChI=1S/C20H18ClF4N3O2/c1-10(29)15-11(16-13(21)5-4-6-14(16)22)7-26-17(15)12-8-27-28(9-19(2,3)30)18(12)20(23,24)25/h4-8,26,30H,9H2,1-3H3
InChIKeyPFKQONJKZCAXJQ-UHFFFAOYSA-N
MW443.83 g/mol
LogP5.33
Rot. Bonds5

About 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone

1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 154636069) has the molecular formula C20H18ClF4N3O2 and a molecular weight of 443.83 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID154636069
Molecular FormulaC20H18ClF4N3O2
Molecular Weight443.83 g/mol
Exact Mass443.10
IUPAC Name1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(CC(C)(C)O)c1C(F)(F)F
InChIInChI=1S/C20H18ClF4N3O2/c1-10(29)15-11(16-13(21)5-4-6-14(16)22)7-26-17(15)12-8-27-28(9-19(2,3)30)18(12)20(23,24)25/h4-8,26,30H,9H2,1-3H3
InChIKeyPFKQONJKZCAXJQ-UHFFFAOYSA-N
XLogP5.33
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.83
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrole-3-carboxamide
CID 171365677
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]ethanone
CID 148323473
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone
CID 148578222
4-(2-Chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
CID 154636047
ethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636072
1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
CID 154636079
4-(2-Chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
CID 154636089
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
CID 154636116
4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
CID 154636126
oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636127
4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
CID 154636133
methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636143

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone (CID 154636069) is 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(CC(C)(C)O)c1C(F)(F)F.
What is the InChIKey of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is PFKQONJKZCAXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N3O2/c1-10(29)15-11(16-13(21)5-4-6-14(16)22)7-26-17(15)12-8-27-28(9-19(2,3)30)18(12)20(23,24)25/h4-8,26,30H,9H2,1-3H3.
What are the key properties of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone?
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 443.83 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154636069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).