4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide

C15H16Cl2N4O — CID 124874994

IUPAC4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide
SMILESCn1cc2c(n1)CCC[C@@H]2NC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C15H16Cl2N4O/c1-21-7-9-12(3-2-4-13(9)20-21)19-15(22)8-5-10(16)14(18)11(17)6-8/h5-7,12H,2-4,18H2,1H3,(H,19,22)/t12-/m0/s1
InChIKeyICEMRSWBYZPXNQ-LBPRGKRZSA-N
MW339.23 g/mol
LogP3.12
Rot. Bonds2

About 4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide

4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide (PubChem CID 124874994) has the molecular formula C15H16Cl2N4O and a molecular weight of 339.23 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide.

Molecular Properties

Compound Name4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide
PubChem CID124874994
Molecular FormulaC15H16Cl2N4O
Molecular Weight339.23 g/mol
Exact Mass338.07
IUPAC Name4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide
SMILESCn1cc2c(n1)CCC[C@@H]2NC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C15H16Cl2N4O/c1-21-7-9-12(3-2-4-13(9)20-21)19-15(22)8-5-10(16)14(18)11(17)6-8/h5-7,12H,2-4,18H2,1H3,(H,19,22)/t12-/m0/s1
InChIKeyICEMRSWBYZPXNQ-LBPRGKRZSA-N
XLogP3.12
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3,5-bis(trifluoromethyl)benzamide
CID 100746456
4-(dimethylamino)-N-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)benzamide
CID 119038060
1-cyclobutyloxy-3-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 167954670
1-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4-sulfamoylphenyl)urea
CID 136540795
2,5-dimethyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)morpholine-4-carboxamide
CID 136541064
(5R)-5-methyl-N-[(4R)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 124730260
(2R)-2-(3,4-difluorophenoxy)-N-[(4R)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]propanamide
CID 100746402
(2S)-1-[[(4R)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]propan-2-ol
CID 100638267
(2R)-1-[[(4R)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]propan-2-ol
CID 100638279
4-amino-3,5-dichloro-N-(2-propan-2-ylcyclohexyl)benzamide
CID 82813808
4-amino-3,5-dichloro-N-(3-ethyl-1-methylpyrazol-4-yl)benzamide
CID 103910781
1-[(2R)-2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]-3-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 124849739

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide?
The IUPAC name of 4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide (CID 124874994) is 4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide.
What is the SMILES notation for 4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide?
The canonical SMILES for 4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide is Cn1cc2c(n1)CCC[C@@H]2NC(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide?
The InChIKey is ICEMRSWBYZPXNQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16Cl2N4O/c1-21-7-9-12(3-2-4-13(9)20-21)19-15(22)8-5-10(16)14(18)11(17)6-8/h5-7,12H,2-4,18H2,1H3,(H,19,22)/t12-/m0/s1.
What are the key properties of 4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide?
4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide has a molecular weight of 339.23 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-N-[(4S)-2-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzamide is sourced from PubChem (CID 124874994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).