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

C26H29N3S2 — CID 171351416

IUPAC(7E)-3-(5-ethylthiophen-2-yl)-7-[(5-ethylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCc1ccc(/C=C2\CN(C)CC3C2=NN(c2ccccc2)C3c2ccc(CC)s2)s1
InChIInChI=1S/C26H29N3S2/c1-4-20-11-12-22(30-20)15-18-16-28(3)17-23-25(18)27-29(19-9-7-6-8-10-19)26(23)24-14-13-21(5-2)31-24/h6-15,23,26H,4-5,16-17H2,1-3H3/b18-15+
InChIKeyLWYGPWKTGZZUSU-OBGWFSINSA-N
MW447.67 g/mol
LogP6.50
Rot. Bonds5

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

(7E)-3-(5-ethylthiophen-2-yl)-7-[(5-ethylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 171351416) has the molecular formula C26H29N3S2 and a molecular weight of 447.67 g/mol. Its IUPAC name is (7E)-3-(5-ethylthiophen-2-yl)-7-[(5-ethylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(7E)-3-(5-ethylthiophen-2-yl)-7-[(5-ethylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID171351416
Molecular FormulaC26H29N3S2
Molecular Weight447.67 g/mol
Exact Mass447.18
IUPAC Name(7E)-3-(5-ethylthiophen-2-yl)-7-[(5-ethylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCCc1ccc(/C=C2\CN(C)CC3C2=NN(c2ccccc2)C3c2ccc(CC)s2)s1
InChIInChI=1S/C26H29N3S2/c1-4-20-11-12-22(30-20)15-18-16-28(3)17-23-25(18)27-29(19-9-7-6-8-10-19)26(23)24-14-13-21(5-2)31-24/h6-15,23,26H,4-5,16-17H2,1-3H3/b18-15+
InChIKeyLWYGPWKTGZZUSU-OBGWFSINSA-N
XLogP6.50
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7E)-3-(5-ethylthiophen-2-yl)-7-[(5-ethylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of (7E)-3-(5-ethylthiophen-2-yl)-7-[(5-ethylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (CID 171351416) is (7E)-3-(5-ethylthiophen-2-yl)-7-[(5-ethylthiophen-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-ethylthiophen-2-yl)-7-[(5-ethylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for (7E)-3-(5-ethylthiophen-2-yl)-7-[(5-ethylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is CCc1ccc(/C=C2\CN(C)CC3C2=NN(c2ccccc2)C3c2ccc(CC)s2)s1.
What is the InChIKey of (7E)-3-(5-ethylthiophen-2-yl)-7-[(5-ethylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is LWYGPWKTGZZUSU-OBGWFSINSA-N. The full InChI is InChI=1S/C26H29N3S2/c1-4-20-11-12-22(30-20)15-18-16-28(3)17-23-25(18)27-29(19-9-7-6-8-10-19)26(23)24-14-13-21(5-2)31-24/h6-15,23,26H,4-5,16-17H2,1-3H3/b18-15+.
What are the key properties of (7E)-3-(5-ethylthiophen-2-yl)-7-[(5-ethylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
(7E)-3-(5-ethylthiophen-2-yl)-7-[(5-ethylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 447.67 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-3-(5-ethylthiophen-2-yl)-7-[(5-ethylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 171351416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).