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

C24H23F2N3S2 — CID 171354455

IUPAC(7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCc1sc(/C=C2\CN(C)CC3C2=NN(c2ccccc2)C3c2cc(F)c(C)s2)cc1F
InChIInChI=1S/C24H23F2N3S2/c1-14-20(25)10-18(30-14)9-16-12-28(3)13-19-23(16)27-29(17-7-5-4-6-8-17)24(19)22-11-21(26)15(2)31-22/h4-11,19,24H,12-13H2,1-3H3/b16-9+
InChIKeyXAOUXWJZUJPPQX-CXUHLZMHSA-N
MW455.60 g/mol
LogP6.27
Rot. Bonds3

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

(7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 171354455) has the molecular formula C24H23F2N3S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is (7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID171354455
Molecular FormulaC24H23F2N3S2
Molecular Weight455.60 g/mol
Exact Mass455.13
IUPAC Name(7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
SMILESCc1sc(/C=C2\CN(C)CC3C2=NN(c2ccccc2)C3c2cc(F)c(C)s2)cc1F
InChIInChI=1S/C24H23F2N3S2/c1-14-20(25)10-18(30-14)9-16-12-28(3)13-19-23(16)27-29(17-7-5-4-6-8-17)24(19)22-11-21(26)15(2)31-22/h4-11,19,24H,12-13H2,1-3H3/b16-9+
InChIKeyXAOUXWJZUJPPQX-CXUHLZMHSA-N
XLogP6.27
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of (7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine (CID 171354455) is (7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for (7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for (7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is Cc1sc(/C=C2\CN(C)CC3C2=NN(c2ccccc2)C3c2cc(F)c(C)s2)cc1F.
What is the InChIKey of (7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is XAOUXWJZUJPPQX-CXUHLZMHSA-N. The full InChI is InChI=1S/C24H23F2N3S2/c1-14-20(25)10-18(30-14)9-16-12-28(3)13-19-23(16)27-29(17-7-5-4-6-8-17)24(19)22-11-21(26)15(2)31-22/h4-11,19,24H,12-13H2,1-3H3/b16-9+.
What are the key properties of (7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine?
(7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 455.60 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-3-(4-fluoro-5-methylthiophen-2-yl)-7-[(4-fluoro-5-methylthiophen-2-yl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 171354455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).