2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid

C20H13ClF7N3O2 — CID 118065328

IUPAC2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2cnc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C20H13ClF7N3O2/c1-9-3-12(18(22,19(23,24)25)20(26,27)28)4-10(2)15(9)11-6-30-31(8-11)13-5-14(17(32)33)16(21)29-7-13/h3-8H,1-2H3,(H,32,33)
InChIKeyLREPWBWNIYKIDI-UHFFFAOYSA-N
MW495.78 g/mol
LogP6.19
Rot. Bonds4

About 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid

2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 118065328) has the molecular formula C20H13ClF7N3O2 and a molecular weight of 495.78 g/mol. Its IUPAC name is 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid
PubChem CID118065328
Molecular FormulaC20H13ClF7N3O2
Molecular Weight495.78 g/mol
Exact Mass495.06
IUPAC Name2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2cnc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C20H13ClF7N3O2/c1-9-3-12(18(22,19(23,24)25)20(26,27)28)4-10(2)15(9)11-6-30-31(8-11)13-5-14(17(32)33)16(21)29-7-13/h3-8H,1-2H3,(H,32,33)
InChIKeyLREPWBWNIYKIDI-UHFFFAOYSA-N
XLogP6.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.78
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid (CID 118065328) is 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2cnc(Cl)c(C(=O)O)c2)c1.
What is the InChIKey of 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is LREPWBWNIYKIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF7N3O2/c1-9-3-12(18(22,19(23,24)25)20(26,27)28)4-10(2)15(9)11-6-30-31(8-11)13-5-14(17(32)33)16(21)29-7-13/h3-8H,1-2H3,(H,32,33).
What are the key properties of 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid?
2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 495.78 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118065328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).