4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid

C19H16ClF4N3O3 — CID 154636126

IUPAC4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
SMILESCC(C)(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)O)c1C(F)(F)F
InChIInChI=1S/C19H16ClF4N3O3/c1-18(2,30)8-27-16(19(22,23)24)10(7-26-27)15-14(17(28)29)9(6-25-15)13-11(20)4-3-5-12(13)21/h3-7,25,30H,8H2,1-2H3,(H,28,29)
InChIKeyZRPCHXWKFKROEV-UHFFFAOYSA-N
MW445.80 g/mol
LogP4.83
Rot. Bonds5

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

4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid (PubChem CID 154636126) has the molecular formula C19H16ClF4N3O3 and a molecular weight of 445.80 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
PubChem CID154636126
Molecular FormulaC19H16ClF4N3O3
Molecular Weight445.80 g/mol
Exact Mass445.08
IUPAC Name4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
SMILESCC(C)(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)O)c1C(F)(F)F
InChIInChI=1S/C19H16ClF4N3O3/c1-18(2,30)8-27-16(19(22,23)24)10(7-26-27)15-14(17(28)29)9(6-25-15)13-11(20)4-3-5-12(13)21/h3-7,25,30H,8H2,1-2H3,(H,28,29)
InChIKeyZRPCHXWKFKROEV-UHFFFAOYSA-N
XLogP4.83
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.80
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid (CID 154636126) is 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid is CC(C)(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)O)c1C(F)(F)F.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is ZRPCHXWKFKROEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N3O3/c1-18(2,30)8-27-16(19(22,23)24)10(7-26-27)15-14(17(28)29)9(6-25-15)13-11(20)4-3-5-12(13)21/h3-7,25,30H,8H2,1-2H3,(H,28,29).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid?
4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 445.80 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 154636126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).