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

C19H16ClF4N3O2 — CID 154636244

IUPAC1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C[C@@H](C)O)c1C(F)(F)F
InChIInChI=1S/C19H16ClF4N3O2/c1-9(28)8-27-18(19(22,23)24)12(7-26-27)17-15(10(2)29)11(6-25-17)16-13(20)4-3-5-14(16)21/h3-7,9,25,28H,8H2,1-2H3/t9-/m1/s1
InChIKeyIPLHVXSUFGLKNS-SECBINFHSA-N
MW429.80 g/mol
LogP4.94
Rot. Bonds5

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

1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone (PubChem CID 154636244) has the molecular formula C19H16ClF4N3O2 and a molecular weight of 429.80 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]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone
PubChem CID154636244
Molecular FormulaC19H16ClF4N3O2
Molecular Weight429.80 g/mol
Exact Mass429.09
IUPAC Name1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C[C@@H](C)O)c1C(F)(F)F
InChIInChI=1S/C19H16ClF4N3O2/c1-9(28)8-27-18(19(22,23)24)12(7-26-27)17-15(10(2)29)11(6-25-17)16-13(20)4-3-5-14(16)21/h3-7,9,25,28H,8H2,1-2H3/t9-/m1/s1
InChIKeyIPLHVXSUFGLKNS-SECBINFHSA-N
XLogP4.94
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.80
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636071
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

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]ethanone?
The IUPAC name of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone (CID 154636244) is 1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone.
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]ethanone?
The canonical SMILES for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone is CC(=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]ethanone?
The InChIKey is IPLHVXSUFGLKNS-SECBINFHSA-N. The full InChI is InChI=1S/C19H16ClF4N3O2/c1-9(28)8-27-18(19(22,23)24)12(7-26-27)17-15(10(2)29)11(6-25-17)16-13(20)4-3-5-14(16)21/h3-7,9,25,28H,8H2,1-2H3/t9-/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]ethanone?
1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 429.80 g/mol, XLogP of 4.94, 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-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154636244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).