(7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine

C22H19Br2N3S2 — CID 171350465

IUPAC(7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCN1C/C(=C\c2ccc(Br)s2)C2=NN(c3ccccc3)C(c3ccc(Br)s3)C2C1
InChIInChI=1S/C22H19Br2N3S2/c1-26-12-14(11-16-7-9-19(23)28-16)21-17(13-26)22(18-8-10-20(24)29-18)27(25-21)15-5-3-2-4-6-15/h2-11,17,22H,12-13H2,1H3/b14-11+
InChIKeyQIXQCSTYJXEQQW-SDNWHVSQSA-N
MW549.36 g/mol
LogP6.90
Rot. Bonds3

About (7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine

(7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 171350465) has the molecular formula C22H19Br2N3S2 and a molecular weight of 549.36 g/mol. Its IUPAC name is (7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID171350465
Molecular FormulaC22H19Br2N3S2
Molecular Weight549.36 g/mol
Exact Mass546.94
IUPAC Name(7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCN1C/C(=C\c2ccc(Br)s2)C2=NN(c3ccccc3)C(c3ccc(Br)s3)C2C1
InChIInChI=1S/C22H19Br2N3S2/c1-26-12-14(11-16-7-9-19(23)28-16)21-17(13-26)22(18-8-10-20(24)29-18)27(25-21)15-5-3-2-4-6-15/h2-11,17,22H,12-13H2,1H3/b14-11+
InChIKeyQIXQCSTYJXEQQW-SDNWHVSQSA-N
XLogP6.90
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.36
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of (7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (CID 171350465) is (7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for (7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for (7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is CN1C/C(=C\c2ccc(Br)s2)C2=NN(c3ccccc3)C(c3ccc(Br)s3)C2C1.
What is the InChIKey of (7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is QIXQCSTYJXEQQW-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H19Br2N3S2/c1-26-12-14(11-16-7-9-19(23)28-16)21-17(13-26)22(18-8-10-20(24)29-18)27(25-21)15-5-3-2-4-6-15/h2-11,17,22H,12-13H2,1H3/b14-11+.
What are the key properties of (7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
(7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 549.36 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-3-(5-bromothiophen-2-yl)-7-[(5-bromothiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 171350465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).