2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine

C23H27ClFN3 — CID 155151514

IUPAC2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine
SMILESCC(C)(C)c1cccc(-c2cnn(CCC(C)(C)c3cc(Cl)c(F)cn3)c2)c1
InChIInChI=1S/C23H27ClFN3/c1-22(2,3)18-8-6-7-16(11-18)17-13-27-28(15-17)10-9-23(4,5)21-12-19(24)20(25)14-26-21/h6-8,11-15H,9-10H2,1-5H3
InChIKeyJQKRBRSZLFHBEU-UHFFFAOYSA-N
MW399.94 g/mol
LogP6.40
Rot. Bonds5

About 2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine

2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine (PubChem CID 155151514) has the molecular formula C23H27ClFN3 and a molecular weight of 399.94 g/mol. Its IUPAC name is 2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine.

Molecular Properties

Compound Name2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine
PubChem CID155151514
Molecular FormulaC23H27ClFN3
Molecular Weight399.94 g/mol
Exact Mass399.19
IUPAC Name2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine
SMILESCC(C)(C)c1cccc(-c2cnn(CCC(C)(C)c3cc(Cl)c(F)cn3)c2)c1
InChIInChI=1S/C23H27ClFN3/c1-22(2,3)18-8-6-7-16(11-18)17-13-27-28(15-17)10-9-23(4,5)21-12-19(24)20(25)14-26-21/h6-8,11-15H,9-10H2,1-5H3
InChIKeyJQKRBRSZLFHBEU-UHFFFAOYSA-N
XLogP6.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.94
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine?
The IUPAC name of 2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine (CID 155151514) is 2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine.
What is the SMILES notation for 2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine?
The canonical SMILES for 2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine is CC(C)(C)c1cccc(-c2cnn(CCC(C)(C)c3cc(Cl)c(F)cn3)c2)c1.
What is the InChIKey of 2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine?
The InChIKey is JQKRBRSZLFHBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3/c1-22(2,3)18-8-6-7-16(11-18)17-13-27-28(15-17)10-9-23(4,5)21-12-19(24)20(25)14-26-21/h6-8,11-15H,9-10H2,1-5H3.
What are the key properties of 2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine?
2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine has a molecular weight of 399.94 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-tert-butylphenyl)pyrazol-1-yl]-2-methylbutan-2-yl]-4-chloro-5-fluoropyridine is sourced from PubChem (CID 155151514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).