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

C21H22Cl3N3 — CID 90668480

IUPAC(7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCN1C/C(=C\c2cccc(Cl)c2)C2=NN(C)C(c3cccc(Cl)c3)C2C1.Cl
InChIInChI=1S/C21H21Cl2N3.ClH/c1-25-12-16(9-14-5-3-7-17(22)10-14)20-19(13-25)21(26(2)24-20)15-6-4-8-18(23)11-15;/h3-11,19,21H,12-13H2,1-2H3;1H/b16-9+;
InChIKeySKDQZCSBTOSNSF-QOVZSLTQSA-N
MW422.79 g/mol
LogP5.40
Rot. Bonds2

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

(7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (PubChem CID 90668480) has the molecular formula C21H22Cl3N3 and a molecular weight of 422.79 g/mol. Its IUPAC name is (7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
PubChem CID90668480
Molecular FormulaC21H22Cl3N3
Molecular Weight422.79 g/mol
Exact Mass421.09
IUPAC Name(7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
SMILESCN1C/C(=C\c2cccc(Cl)c2)C2=NN(C)C(c3cccc(Cl)c3)C2C1.Cl
InChIInChI=1S/C21H21Cl2N3.ClH/c1-25-12-16(9-14-5-3-7-17(22)10-14)20-19(13-25)21(26(2)24-20)15-6-4-8-18(23)11-15;/h3-11,19,21H,12-13H2,1-2H3;1H/b16-9+;
InChIKeySKDQZCSBTOSNSF-QOVZSLTQSA-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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Related Compounds

(3S,3aS,7Z)-2,5-dimethyl-3-(4-methylsulfanylphenyl)-7-[(4-methylsulfanylphenyl)methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 129437659
(3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 51697411
4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile
CID 177391841
(3R,3aR,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine-2-carboxamide
CID 101042963
(7E)-7-benzylidene-5-butyl-2-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 90668466
N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine
CID 157301618
(7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride
CID 90668464
(3S,3aR,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 177405322
1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-5-propyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]ethanone
CID 2828281
[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone
CID 6512793
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
(4R)-4-(3-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 71497717

Frequently Asked Questions

What is the IUPAC name of (7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The IUPAC name of (7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride (CID 90668480) is (7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride.
What is the SMILES notation for (7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The canonical SMILES for (7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is CN1C/C(=C\c2cccc(Cl)c2)C2=NN(C)C(c3cccc(Cl)c3)C2C1.Cl.
What is the InChIKey of (7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
The InChIKey is SKDQZCSBTOSNSF-QOVZSLTQSA-N. The full InChI is InChI=1S/C21H21Cl2N3.ClH/c1-25-12-16(9-14-5-3-7-17(22)10-14)20-19(13-25)21(26(2)24-20)15-6-4-8-18(23)11-15;/h3-11,19,21H,12-13H2,1-2H3;1H/b16-9+;.
What are the key properties of (7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride?
(7E)-3-(3-chlorophenyl)-7-[(3-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-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride is sourced from PubChem (CID 90668480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).