(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride

C21H22Cl3N3 — CID 90668481

IUPAC(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCN1C/C(=C\c2ccc(Cl)cc2)C2=NN(C)C(c3ccc(Cl)cc3)C2C1.Cl
InChIInChI=1S/C21H21Cl2N3.ClH/c1-25-12-16(11-14-3-7-17(22)8-4-14)20-19(13-25)21(26(2)24-20)15-5-9-18(23)10-6-15;/h3-11,19,21H,12-13H2,1-2H3;1H/b16-11+;
InChIKeyGTPNLEGPJJIMBT-YFMOEUEHSA-N
MW422.79 g/mol
LogP5.40
Rot. Bonds2

About (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride

(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (PubChem CID 90668481) has the molecular formula C21H22Cl3N3 and a molecular weight of 422.79 g/mol. Its IUPAC name is (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
PubChem CID90668481
Molecular FormulaC21H22Cl3N3
Molecular Weight422.79 g/mol
Exact Mass421.09
IUPAC Name(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCN1C/C(=C\c2ccc(Cl)cc2)C2=NN(C)C(c3ccc(Cl)cc3)C2C1.Cl
InChIInChI=1S/C21H21Cl2N3.ClH/c1-25-12-16(11-14-3-7-17(22)8-4-14)20-19(13-25)21(26(2)24-20)15-5-9-18(23)10-6-15;/h3-11,19,21H,12-13H2,1-2H3;1H/b16-11+;
InChIKeyGTPNLEGPJJIMBT-YFMOEUEHSA-N
XLogP5.40
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The IUPAC name of (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (CID 90668481) is (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.
What is the SMILES notation for (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The canonical SMILES for (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is CN1C/C(=C\c2ccc(Cl)cc2)C2=NN(C)C(c3ccc(Cl)cc3)C2C1.Cl.
What is the InChIKey of (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The InChIKey is GTPNLEGPJJIMBT-YFMOEUEHSA-N. The full InChI is InChI=1S/C21H21Cl2N3.ClH/c1-25-12-16(11-14-3-7-17(22)8-4-14)20-19(13-25)21(26(2)24-20)15-5-9-18(23)10-6-15;/h3-11,19,21H,12-13H2,1-2H3;1H/b16-11+;.
What are the key properties of (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride has a molecular weight of 422.79 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is sourced from PubChem (CID 90668481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).