6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine

C20H25ClN4S — CID 145075688

IUPAC6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine
SMILESCSN.Cc1ccc(C2CCN(c3cc(Cl)cc4[nH]ncc34)CC2)cc1
InChIInChI=1S/C19H20ClN3.CH5NS/c1-13-2-4-14(5-3-13)15-6-8-23(9-7-15)19-11-16(20)10-18-17(19)12-21-22-18;1-3-2/h2-5,10-12,15H,6-9H2,1H3,(H,21,22);2H2,1H3
InChIKeyHTTPALSCJWWNRG-UHFFFAOYSA-N
MW388.97 g/mol
LogP5.13
Rot. Bonds2

About 6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine

6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine (PubChem CID 145075688) has the molecular formula C20H25ClN4S and a molecular weight of 388.97 g/mol. Its IUPAC name is 6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine.

Molecular Properties

Compound Name6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine
PubChem CID145075688
Molecular FormulaC20H25ClN4S
Molecular Weight388.97 g/mol
Exact Mass388.15
IUPAC Name6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine
SMILESCSN.Cc1ccc(C2CCN(c3cc(Cl)cc4[nH]ncc34)CC2)cc1
InChIInChI=1S/C19H20ClN3.CH5NS/c1-13-2-4-14(5-3-13)15-6-8-23(9-7-15)19-11-16(20)10-18-17(19)12-21-22-18;1-3-2/h2-5,10-12,15H,6-9H2,1H3,(H,21,22);2H2,1H3
InChIKeyHTTPALSCJWWNRG-UHFFFAOYSA-N
XLogP5.13
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.97
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-pyrrolidin-1-yl-1H-indazole
CID 138559858
1-(6-chloro-1H-indazol-4-yl)-N-methylpiperidine-4-carboxamide
CID 121326810
S-methyl 4-(6-chloro-1H-indazol-4-yl)piperazine-1-carbothioate
CID 146647514
1-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]pyrrolidin-2-ol
CID 146516487
1-[1-(6-chloro-1H-indazol-4-yl)piperidin-3-yl]ethanone
CID 158303166
8-(6-chloro-1H-indazol-4-yl)-3-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 121326774
1-[4-(6-chloro-1H-indazol-4-yl)piperazin-1-yl]propan-1-one
CID 121326426
8-(6-chloro-1H-indazol-4-yl)-3-(cyclohexylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 121327101
N-[4-[4-(6-chloro-1H-indazol-4-yl)piperazin-1-yl]phenyl]methanesulfonamide
CID 146647459
1-[4-(6-chloro-1H-indazol-4-yl)piperazin-1-yl]-2-fluoro-2-methylpropan-1-one
CID 121326428
8-(6-chloro-1H-indazol-4-yl)-3-cyclohexa-1,5-dien-1-yl-1,3,8-triazaspiro[4.5]decan-4-one
CID 145076079
3-(6-chloro-1H-indazol-4-yl)-3,10-diazaspiro[5.6]dodecan-9-one
CID 121326664

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine?
The IUPAC name of 6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine (CID 145075688) is 6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine.
What is the SMILES notation for 6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine?
The canonical SMILES for 6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine is CSN.Cc1ccc(C2CCN(c3cc(Cl)cc4[nH]ncc34)CC2)cc1.
What is the InChIKey of 6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine?
The InChIKey is HTTPALSCJWWNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3.CH5NS/c1-13-2-4-14(5-3-13)15-6-8-23(9-7-15)19-11-16(20)10-18-17(19)12-21-22-18;1-3-2/h2-5,10-12,15H,6-9H2,1H3,(H,21,22);2H2,1H3.
What are the key properties of 6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine?
6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine has a molecular weight of 388.97 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(4-methylphenyl)piperidin-1-yl]-1H-indazole;S-methylthiohydroxylamine is sourced from PubChem (CID 145075688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).