3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide

C25H21Cl2N5O2 — CID 69330825

IUPAC3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(C(=Cc3ccc(Cl)c(Cl)c3)C(N)=O)C4)c2n1
InChIInChI=1S/C25H21Cl2N5O2/c1-34-23-7-6-21-24(30-23)22(8-9-29-21)32-13-16-12-15(3-5-20(16)31-32)17(25(28)33)10-14-2-4-18(26)19(27)11-14/h2,4,6-11,13,15H,3,5,12H2,1H3,(H2,28,33)
InChIKeyLLFLYMCZSGFLSV-UHFFFAOYSA-N
MW494.38 g/mol
LogP4.80
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide

3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide (PubChem CID 69330825) has the molecular formula C25H21Cl2N5O2 and a molecular weight of 494.38 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide
PubChem CID69330825
Molecular FormulaC25H21Cl2N5O2
Molecular Weight494.38 g/mol
Exact Mass493.11
IUPAC Name3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(C(=Cc3ccc(Cl)c(Cl)c3)C(N)=O)C4)c2n1
InChIInChI=1S/C25H21Cl2N5O2/c1-34-23-7-6-21-24(30-23)22(8-9-29-21)32-13-16-12-15(3-5-20(16)31-32)17(25(28)33)10-14-2-4-18(26)19(27)11-14/h2,4,6-11,13,15H,3,5,12H2,1H3,(H2,28,33)
InChIKeyLLFLYMCZSGFLSV-UHFFFAOYSA-N
XLogP4.80
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide (CID 69330825) is 3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide is COc1ccc2nccc(-n3cc4c(n3)CCC(C(=Cc3ccc(Cl)c(Cl)c3)C(N)=O)C4)c2n1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide?
The InChIKey is LLFLYMCZSGFLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O2/c1-34-23-7-6-21-24(30-23)22(8-9-29-21)32-13-16-12-15(3-5-20(16)31-32)17(25(28)33)10-14-2-4-18(26)19(27)11-14/h2,4,6-11,13,15H,3,5,12H2,1H3,(H2,28,33).
What are the key properties of 3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide?
3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide has a molecular weight of 494.38 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]prop-2-enamide is sourced from PubChem (CID 69330825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).