1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride

C16H12Cl2N2O2 — CID 166984682

IUPAC1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride
SMILESCOc1cc(Cn2nc(C(=O)Cl)c3ccccc32)ccc1Cl
InChIInChI=1S/C16H12Cl2N2O2/c1-22-14-8-10(6-7-12(14)17)9-20-13-5-3-2-4-11(13)15(19-20)16(18)21/h2-8H,9H2,1H3
InChIKeyWAPSUIIVPVYEER-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.13
Rot. Bonds4

About 1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride

1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride (PubChem CID 166984682) has the molecular formula C16H12Cl2N2O2 and a molecular weight of 335.19 g/mol. Its IUPAC name is 1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride.

Molecular Properties

Compound Name1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride
PubChem CID166984682
Molecular FormulaC16H12Cl2N2O2
Molecular Weight335.19 g/mol
Exact Mass334.03
IUPAC Name1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride
SMILESCOc1cc(Cn2nc(C(=O)Cl)c3ccccc32)ccc1Cl
InChIInChI=1S/C16H12Cl2N2O2/c1-22-14-8-10(6-7-12(14)17)9-20-13-5-3-2-4-11(13)15(19-20)16(18)21/h2-8H,9H2,1H3
InChIKeyWAPSUIIVPVYEER-UHFFFAOYSA-N
XLogP4.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-[(4-chlorophenyl)methyl]indazole-3-carboxylate
CID 12312245
1-[(4-Chlorophenyl)methyl]-5-methoxyindazole-3-carboxylic acid
CID 12312236
Methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-methoxyindazole-3-carboxylate
CID 66888172
1-[(4-chlorophenyl)methyl]-N-[(2-fluoro-6-methoxyphenyl)methyl]indazole-3-carboxamide
CID 166984916
(1-Benzyl-5-methoxyindazol-3-yl)-phenylmethanone
CID 12995041
1-[(4-Chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1H-indazole-6-carboxamide
CID 53007563
Methyl 1-[(2,4-dichlorophenyl)methyl]-6-methoxyindazole-3-carboxylate
CID 11581379
3-[1-[(3-Methoxyphenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)propan-1-one
CID 21800430
3-[1-[(3-Methoxyphenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)propan-1-one;hydrochloride
CID 21800508
(E)-3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one
CID 21800526
1-[(4-Methoxyphenyl)methyl]-3-methylindazole-6-carbonyl chloride
CID 22663221
Ethyl 1-[(4-chloro-2-methoxyphenyl)methyl]indazole-3-carboxylate
CID 58796714

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride?
The IUPAC name of 1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride (CID 166984682) is 1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride.
What is the SMILES notation for 1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride?
The canonical SMILES for 1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride is COc1cc(Cn2nc(C(=O)Cl)c3ccccc32)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride?
The InChIKey is WAPSUIIVPVYEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2/c1-22-14-8-10(6-7-12(14)17)9-20-13-5-3-2-4-11(13)15(19-20)16(18)21/h2-8H,9H2,1H3.
What are the key properties of 1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride?
1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride has a molecular weight of 335.19 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-methoxyphenyl)methyl]indazole-3-carbonyl chloride is sourced from PubChem (CID 166984682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).