3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide

C19H16F2N4O2 — CID 142836253

IUPAC3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide
SMILES[H]/N=C/CNC(=O)c1ccc2[nH]nc(/C=C/c3ccc(F)c(F)c3)c2c1OC
InChIInChI=1S/C19H16F2N4O2/c1-27-18-12(19(26)23-9-8-22)4-7-16-17(18)15(24-25-16)6-3-11-2-5-13(20)14(21)10-11/h2-8,10,22H,9H2,1H3,(H,23,26)(H,24,25)/b6-3+,22-8+
InChIKeyIICQZVVZAXIXMQ-WCCUNCDVSA-N
MW370.36 g/mol
LogP3.40
Rot. Bonds6

About 3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide

3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide (PubChem CID 142836253) has the molecular formula C19H16F2N4O2 and a molecular weight of 370.36 g/mol. Its IUPAC name is 3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide
PubChem CID142836253
Molecular FormulaC19H16F2N4O2
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide
SMILES[H]/N=C/CNC(=O)c1ccc2[nH]nc(/C=C/c3ccc(F)c(F)c3)c2c1OC
InChIInChI=1S/C19H16F2N4O2/c1-27-18-12(19(26)23-9-8-22)4-7-16-17(18)15(24-25-16)6-3-11-2-5-13(20)14(21)10-11/h2-8,10,22H,9H2,1H3,(H,23,26)(H,24,25)/b6-3+,22-8+
InChIKeyIICQZVVZAXIXMQ-WCCUNCDVSA-N
XLogP3.40
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxy-N-prop-2-enyl-1H-indazole-5-carboxamide
CID 68934311
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CID 72628047
3-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-4-methoxy-N-(pyridin-2-ylmethyl)-1H-indazole-5-carboxamide
CID 91235662
3-[2-(3-acetyl-4-fluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide
CID 91456024
3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-(1H-pyrrol-2-ylmethyl)-1H-indazole-5-carboxamide
CID 91101370
3-[2-(4-fluorophenyl)ethenyl]-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxy-1H-indazole-5-carboxamide
CID 90963822
3-[2-(4-acetylphenyl)ethenyl]-4-methoxy-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 72564465
3-[2-(1-benzofuran-5-yl)ethenyl]-N-(cyclopropylmethyl)-4-methoxy-1H-indazole-5-carboxamide
CID 69284821
3-[2-(4-chlorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxylic acid
CID 68927422
3-[(E)-2-(4-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide
CID 59797305
N-(furan-2-ylmethyl)-4-methoxy-3-[(E)-2-(4-methylphenyl)ethenyl]-1H-indazole-5-carboxamide
CID 59796966
N-[2-(cyclohexylamino)-2-oxoethyl]-3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazole-5-carboxamide
CID 68935587

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide?
The IUPAC name of 3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide (CID 142836253) is 3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide is [H]/N=C/CNC(=O)c1ccc2[nH]nc(/C=C/c3ccc(F)c(F)c3)c2c1OC.
What is the InChIKey of 3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide?
The InChIKey is IICQZVVZAXIXMQ-WCCUNCDVSA-N. The full InChI is InChI=1S/C19H16F2N4O2/c1-27-18-12(19(26)23-9-8-22)4-7-16-17(18)15(24-25-16)6-3-11-2-5-13(20)14(21)10-11/h2-8,10,22H,9H2,1H3,(H,23,26)(H,24,25)/b6-3+,22-8+.
What are the key properties of 3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide?
3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide has a molecular weight of 370.36 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3,4-difluorophenyl)ethenyl]-N-(2-iminoethyl)-4-methoxy-1H-indazole-5-carboxamide is sourced from PubChem (CID 142836253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).