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

C22H17ClF7N3O2 — CID 151844926

IUPAC2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-propylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESCCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2cnc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C22H17ClF7N3O2/c1-3-4-12-6-14(20(24,21(25,26)27)22(28,29)30)5-11(2)17(12)13-8-32-33(10-13)15-7-16(19(34)35)18(23)31-9-15/h5-10H,3-4H2,1-2H3,(H,34,35)
InChIKeySHLKGFAEBYKZDU-UHFFFAOYSA-N
MW523.84 g/mol
LogP6.84
Rot. Bonds6

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

2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-propylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 151844926) has the molecular formula C22H17ClF7N3O2 and a molecular weight of 523.84 g/mol. Its IUPAC name is 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-propylphenyl]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-methyl-6-propylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid
PubChem CID151844926
Molecular FormulaC22H17ClF7N3O2
Molecular Weight523.84 g/mol
Exact Mass523.09
IUPAC Name2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-propylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESCCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1-c1cnn(-c2cnc(Cl)c(C(=O)O)c2)c1
InChIInChI=1S/C22H17ClF7N3O2/c1-3-4-12-6-14(20(24,21(25,26)27)22(28,29)30)5-11(2)17(12)13-8-32-33(10-13)15-7-16(19(34)35)18(23)31-9-15/h5-10H,3-4H2,1-2H3,(H,34,35)
InChIKeySHLKGFAEBYKZDU-UHFFFAOYSA-N
XLogP6.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.84
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-propylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyl-6-propylphenyl]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-methyl-6-propylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid (CID 151844926) is 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-propylphenyl]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-methyl-6-propylphenyl]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-methyl-6-propylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid is CCCc1cc(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-methyl-6-propylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is SHLKGFAEBYKZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF7N3O2/c1-3-4-12-6-14(20(24,21(25,26)27)22(28,29)30)5-11(2)17(12)13-8-32-33(10-13)15-7-16(19(34)35)18(23)31-9-15/h5-10H,3-4H2,1-2H3,(H,34,35).
What are the key properties of 2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-propylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid?
2-chloro-5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-propylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 523.84 g/mol, XLogP of 6.84, 6 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-methyl-6-propylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 151844926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).