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

C18H19Cl2N3O3 — CID 138457815

IUPACN-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide
SMILESC=CC(=O)Nc1n[nH]c2c1CCC(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C18H19Cl2N3O3/c1-4-14(24)21-18-10-6-5-9(7-11(10)22-23-18)15-16(19)12(25-2)8-13(26-3)17(15)20/h4,8-9H,1,5-7H2,2-3H3,(H2,21,22,23,24)
InChIKeyPNFXZXPFHIZONZ-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.13
Rot. Bonds5

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

N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide (PubChem CID 138457815) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide
PubChem CID138457815
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC NameN-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide
SMILESC=CC(=O)Nc1n[nH]c2c1CCC(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C18H19Cl2N3O3/c1-4-14(24)21-18-10-6-5-9(7-11(10)22-23-18)15-16(19)12(25-2)8-13(26-3)17(15)20/h4,8-9H,1,5-7H2,2-3H3,(H2,21,22,23,24)
InChIKeyPNFXZXPFHIZONZ-UHFFFAOYSA-N
XLogP4.13
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.13
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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Related Compounds

N-[4-chloro-2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]phenyl]prop-2-enamide
CID 138458016
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazol-3-amine
CID 151915585
N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 155065795
N-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(dipropylamino)phenyl]prop-2-enamide
CID 154987636
N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
CID 138458017
N-[2-[(6R)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
CID 138457991
6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-3-(1-methyl-4-nitropyrazol-5-yl)-4,5,6,7-tetrahydro-1H-indazole;N-[5-[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;6-(2-fluoro-3,5-dimethoxyphenyl)-3-(1-methyl-4-nitropyrazol-5-yl)-4,5,6,7-tetrahydro-1H-indazole
CID 159672992
N-[5-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide;N-[5-[6-(2-fluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide
CID 165094310
N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide
CID 155673625
N-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 142540685
tert-butyl N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-3-yl]carbamate
CID 138457996
N-[2-[(6S)-6-(2,6-dichloro-3,5-dimethoxyphenyl)-6-hydroxy-1,4,5,7-tetrahydroindazol-3-yl]-4-(dimethylamino)phenyl]prop-2-enamide
CID 155065796

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide?
The IUPAC name of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide (CID 138457815) is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide.
What is the SMILES notation for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide?
The canonical SMILES for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide is C=CC(=O)Nc1n[nH]c2c1CCC(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide?
The InChIKey is PNFXZXPFHIZONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c1-4-14(24)21-18-10-6-5-9(7-11(10)22-23-18)15-16(19)12(25-2)8-13(26-3)17(15)20/h4,8-9H,1,5-7H2,2-3H3,(H2,21,22,23,24).
What are the key properties of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide?
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide has a molecular weight of 396.27 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-indazol-3-yl]prop-2-enamide is sourced from PubChem (CID 138457815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).