4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride

C19H28ClN3O2 — CID 159556667

IUPAC4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride
SMILESCOCCCC(=O)c1ccc2nn(CC3CCNCC3)cc2c1C.Cl
InChIInChI=1S/C19H27N3O2.ClH/c1-14-16(19(23)4-3-11-24-2)5-6-18-17(14)13-22(21-18)12-15-7-9-20-10-8-15;/h5-6,13,15,20H,3-4,7-12H2,1-2H3;1H
InChIKeyZKTATJVNWHQPLQ-UHFFFAOYSA-N
MW365.91 g/mol
LogP3.38
Rot. Bonds7

About 4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride

4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride (PubChem CID 159556667) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride
PubChem CID159556667
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride
SMILESCOCCCC(=O)c1ccc2nn(CC3CCNCC3)cc2c1C.Cl
InChIInChI=1S/C19H27N3O2.ClH/c1-14-16(19(23)4-3-11-24-2)5-6-18-17(14)13-22(21-18)12-15-7-9-20-10-8-15;/h5-6,13,15,20H,3-4,7-12H2,1-2H3;1H
InChIKeyZKTATJVNWHQPLQ-UHFFFAOYSA-N
XLogP3.38
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[1-(4-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 149202889
4-methoxy-1-[4-methyl-2-[[1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]methyl]indazol-5-yl]butan-1-one
CID 162125914
1-[2-[[1-(3-fluoro-4-phenylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 147241210
1-[2-[[1-[3-fluoro-4-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-methoxybutan-1-one
CID 152999370
4-methoxy-1-[4-methyl-2-[[(3S)-1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]pyrrolidin-3-yl]methyl]indazol-5-yl]butan-1-one
CID 159622719
1-[2-[[1-(4-chlorobenzoyl)azetidin-3-yl]methyl]-4-methylindazol-5-yl]-4-(cyclopropylmethoxy)butan-1-one
CID 157058657
1-[2-[[1-(4-cyclopropylbenzoyl)piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-(2,2,2-trifluoroethoxy)butan-1-one
CID 149135934
1-[2-(cyclobutylmethyl)-4-methylindazol-5-yl]-3-(oxan-2-yl)propan-1-one
CID 157445442
2-(azetidin-3-ylmethyl)-N-(2-cyclobutyloxyethyl)-4-methylindazole-5-carboxamide;hydrochloride
CID 141455120
1-[4-[[4-(difluoromethoxy)-5-(4-methoxybutanoyl)indazol-2-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 162170969
1-[2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methylindazol-5-yl]-4-methylsulfonylbutan-1-one
CID 158682250
1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one
CID 147285549

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride (CID 159556667) is 4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride is COCCCC(=O)c1ccc2nn(CC3CCNCC3)cc2c1C.Cl.
What is the InChIKey of 4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride?
The InChIKey is ZKTATJVNWHQPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.ClH/c1-14-16(19(23)4-3-11-24-2)5-6-18-17(14)13-22(21-18)12-15-7-9-20-10-8-15;/h5-6,13,15,20H,3-4,7-12H2,1-2H3;1H.
What are the key properties of 4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride?
4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride has a molecular weight of 365.91 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[4-methyl-2-(piperidin-4-ylmethyl)indazol-5-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 159556667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).