N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide

C24H23Cl2N3O3 — CID 138457760

IUPACN-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1-c1n[nH]c2c1CCC(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C24H23Cl2N3O3/c1-4-20(30)27-16-8-6-5-7-14(16)24-15-10-9-13(11-17(15)28-29-24)21-22(25)18(31-2)12-19(32-3)23(21)26/h4-8,12-13H,1,9-11H2,2-3H3,(H,27,30)(H,28,29)
InChIKeyBWOHOSYCWZTIEA-UHFFFAOYSA-N
MW472.37 g/mol
LogP5.80
Rot. Bonds6

About N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide

N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide (PubChem CID 138457760) has the molecular formula C24H23Cl2N3O3 and a molecular weight of 472.37 g/mol. Its IUPAC name is N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide
PubChem CID138457760
Molecular FormulaC24H23Cl2N3O3
Molecular Weight472.37 g/mol
Exact Mass471.11
IUPAC NameN-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1-c1n[nH]c2c1CCC(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C24H23Cl2N3O3/c1-4-20(30)27-16-8-6-5-7-14(16)24-15-10-9-13(11-17(15)28-29-24)21-22(25)18(31-2)12-19(32-3)23(21)26/h4-8,12-13H,1,9-11H2,2-3H3,(H,27,30)(H,28,29)
InChIKeyBWOHOSYCWZTIEA-UHFFFAOYSA-N
XLogP5.80
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide (CID 138457760) is N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1-c1n[nH]c2c1CCC(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide?
The InChIKey is BWOHOSYCWZTIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3/c1-4-20(30)27-16-8-6-5-7-14(16)24-15-10-9-13(11-17(15)28-29-24)21-22(25)18(31-2)12-19(32-3)23(21)26/h4-8,12-13H,1,9-11H2,2-3H3,(H,27,30)(H,28,29).
What are the key properties of N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide?
N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide has a molecular weight of 472.37 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 138457760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).