2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride

C21H20Cl2F3N5 — CID 137253030

IUPAC2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride
SMILESCl.Cn1nc(C(C)(C)C)c(Cl)c1-c1nc2cc(-c3ccccc3C(F)(F)F)ncc2[nH]1
InChIInChI=1S/C21H19ClF3N5.ClH/c1-20(2,3)18-16(22)17(30(4)29-18)19-27-14-9-13(26-10-15(14)28-19)11-7-5-6-8-12(11)21(23,24)25;/h5-10H,1-4H3,(H,27,28);1H
InChIKeySSEZBXONXDJBBZ-UHFFFAOYSA-N
MW470.33 g/mol
LogP6.42
Rot. Bonds2

About 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride

2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride (PubChem CID 137253030) has the molecular formula C21H20Cl2F3N5 and a molecular weight of 470.33 g/mol. Its IUPAC name is 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride.

Molecular Properties

Compound Name2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride
PubChem CID137253030
Molecular FormulaC21H20Cl2F3N5
Molecular Weight470.33 g/mol
Exact Mass469.10
IUPAC Name2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride
SMILESCl.Cn1nc(C(C)(C)C)c(Cl)c1-c1nc2cc(-c3ccccc3C(F)(F)F)ncc2[nH]1
InChIInChI=1S/C21H19ClF3N5.ClH/c1-20(2,3)18-16(22)17(30(4)29-18)19-27-14-9-13(26-10-15(14)28-19)11-7-5-6-8-12(11)21(23,24)25;/h5-10H,1-4H3,(H,27,28);1H
InChIKeySSEZBXONXDJBBZ-UHFFFAOYSA-N
XLogP6.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.33
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride?
The IUPAC name of 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride (CID 137253030) is 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride.
What is the SMILES notation for 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride?
The canonical SMILES for 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride is Cl.Cn1nc(C(C)(C)C)c(Cl)c1-c1nc2cc(-c3ccccc3C(F)(F)F)ncc2[nH]1.
What is the InChIKey of 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride?
The InChIKey is SSEZBXONXDJBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5.ClH/c1-20(2,3)18-16(22)17(30(4)29-18)19-27-14-9-13(26-10-15(14)28-19)11-7-5-6-8-12(11)21(23,24)25;/h5-10H,1-4H3,(H,27,28);1H.
What are the key properties of 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride?
2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride has a molecular weight of 470.33 g/mol, XLogP of 6.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-[2-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine;hydrochloride is sourced from PubChem (CID 137253030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).