1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride

C15H15ClN2O — CID 164753880

IUPAC1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride
SMILESO=C(Cl)C1CCc2c(cnn2Cc2ccccc2)C1
InChIInChI=1S/C15H15ClN2O/c16-15(19)12-6-7-14-13(8-12)9-17-18(14)10-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2
InChIKeyHTFXEFDRTNIGJT-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.80
Rot. Bonds3

About 1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride

1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride (PubChem CID 164753880) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride.

Molecular Properties

Compound Name1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride
PubChem CID164753880
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride
SMILESO=C(Cl)C1CCc2c(cnn2Cc2ccccc2)C1
InChIInChI=1S/C15H15ClN2O/c16-15(19)12-6-7-14-13(8-12)9-17-18(14)10-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2
InChIKeyHTFXEFDRTNIGJT-UHFFFAOYSA-N
XLogP2.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxamide
CID 163294861
ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 129354303
methyl (5R)-1-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 97246984
1-benzyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-5-amine
CID 118578787
1-benzyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-4,5,6,7-tetrahydroindazole
CID 164751868
2-(5-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)acetic acid
CID 82588919
(1-benzyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(1H-indol-2-yl)methanone
CID 155092510
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid
CID 122048542
1-benzylpiperidine-3-carbonyl chloride
CID 22006205
ethyl 1-benzyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylate
CID 90489688
1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylic acid
CID 175377648

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride?
The IUPAC name of 1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride (CID 164753880) is 1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride.
What is the SMILES notation for 1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride?
The canonical SMILES for 1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride is O=C(Cl)C1CCc2c(cnn2Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride?
The InChIKey is HTFXEFDRTNIGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O/c16-15(19)12-6-7-14-13(8-12)9-17-18(14)10-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2.
What are the key properties of 1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride?
1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride has a molecular weight of 274.75 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,5,6,7-tetrahydroindazole-5-carbonyl chloride is sourced from PubChem (CID 164753880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).