1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone

C20H18ClF4N3O3 — CID 154636079

IUPAC1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
SMILESCOCC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C[C@@H](C)O)c1C(F)(F)F
InChIInChI=1S/C20H18ClF4N3O3/c1-10(29)8-28-19(20(23,24)25)12(7-27-28)18-17(15(30)9-31-2)11(6-26-18)16-13(21)4-3-5-14(16)22/h3-7,10,26,29H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyQKLKFPBBVPQFOR-SNVBAGLBSA-N
MW459.83 g/mol
LogP4.57
Rot. Bonds7

About 1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone

1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone (PubChem CID 154636079) has the molecular formula C20H18ClF4N3O3 and a molecular weight of 459.83 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
PubChem CID154636079
Molecular FormulaC20H18ClF4N3O3
Molecular Weight459.83 g/mol
Exact Mass459.10
IUPAC Name1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
SMILESCOCC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C[C@@H](C)O)c1C(F)(F)F
InChIInChI=1S/C20H18ClF4N3O3/c1-10(29)8-28-19(20(23,24)25)12(7-27-28)18-17(15(30)9-31-2)11(6-26-18)16-13(21)4-3-5-14(16)22/h3-7,10,26,29H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyQKLKFPBBVPQFOR-SNVBAGLBSA-N
XLogP4.57
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.83
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636060
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone
CID 154636069
ethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636072
cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636099
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
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone
CID 154636149
oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-[(2S)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636156
4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
CID 154636166

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone (CID 154636079) is 1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone is COCC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C[C@@H](C)O)c1C(F)(F)F.
What is the InChIKey of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone?
The InChIKey is QKLKFPBBVPQFOR-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H18ClF4N3O3/c1-10(29)8-28-19(20(23,24)25)12(7-27-28)18-17(15(30)9-31-2)11(6-26-18)16-13(21)4-3-5-14(16)22/h3-7,10,26,29H,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone?
1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone has a molecular weight of 459.83 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone is sourced from PubChem (CID 154636079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).