6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole

C20H19ClN4O2S — CID 175789691

IUPAC6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole
SMILESCc1ccn(C(C)c2nn(-c3ccc(S(C)(=O)=O)cc3)c3cc(Cl)ccc23)n1
InChIInChI=1S/C20H19ClN4O2S/c1-13-10-11-24(22-13)14(2)20-18-9-4-15(21)12-19(18)25(23-20)16-5-7-17(8-6-16)28(3,26)27/h4-12,14H,1-3H3
InChIKeySTPNRXJRQXEGMA-UHFFFAOYSA-N
MW414.92 g/mol
LogP4.20
Rot. Bonds4

About 6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole

6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole (PubChem CID 175789691) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole.

Molecular Properties

Compound Name6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole
PubChem CID175789691
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole
SMILESCc1ccn(C(C)c2nn(-c3ccc(S(C)(=O)=O)cc3)c3cc(Cl)ccc23)n1
InChIInChI=1S/C20H19ClN4O2S/c1-13-10-11-24(22-13)14(2)20-18-9-4-15(21)12-19(18)25(23-20)16-5-7-17(8-6-16)28(3,26)27/h4-12,14H,1-3H3
InChIKeySTPNRXJRQXEGMA-UHFFFAOYSA-N
XLogP4.20
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US11787780, Example 143
CID 166916309
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2-(4-Chlorophenyl)-6-(methylsulfonyl)-2H-indazole
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6-chloro-1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3H-2,1-benzothiazole 2,2-dioxide
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CID 67758522
3-(4-Chlorophenyl)-4-(difluoromethyl)-1-(4-methylsulfonylphenyl)pyrazole
CID 67758847
3-(4-Chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole
CID 67759034
6-Chloro-2-cyclopropyl-7-fluoro-3-phenylsulfanyl-1-(1-propylpyrazol-4-yl)indole
CID 118104190
6-Chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole
CID 130458238
6-Chloro-1-(1-ethylpyrazol-4-yl)-3-(3-fluoro-5-methylphenyl)sulfanyl-2-methylindole
CID 130458249

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole?
The IUPAC name of 6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole (CID 175789691) is 6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole.
What is the SMILES notation for 6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole?
The canonical SMILES for 6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole is Cc1ccn(C(C)c2nn(-c3ccc(S(C)(=O)=O)cc3)c3cc(Cl)ccc23)n1.
What is the InChIKey of 6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole?
The InChIKey is STPNRXJRQXEGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-13-10-11-24(22-13)14(2)20-18-9-4-15(21)12-19(18)25(23-20)16-5-7-17(8-6-16)28(3,26)27/h4-12,14H,1-3H3.
What are the key properties of 6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole?
6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole has a molecular weight of 414.92 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(3-methylpyrazol-1-yl)ethyl]-1-(4-methylsulfonylphenyl)indazole is sourced from PubChem (CID 175789691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).