3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole

C19H18N4O2S — CID 56680332

IUPAC3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole
SMILESCSc1nn(-c2ccc([N+](=O)[O-])cc2)c2cc(C3=CCNCC3)ccc12
InChIInChI=1S/C19H18N4O2S/c1-26-19-17-7-2-14(13-8-10-20-11-9-13)12-18(17)22(21-19)15-3-5-16(6-4-15)23(24)25/h2-8,12,20H,9-11H2,1H3
InChIKeyPZHRDVMZPZZFGN-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.03
Rot. Bonds4

About 3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole

3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole (PubChem CID 56680332) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole.

Molecular Properties

Compound Name3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole
PubChem CID56680332
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole
SMILESCSc1nn(-c2ccc([N+](=O)[O-])cc2)c2cc(C3=CCNCC3)ccc12
InChIInChI=1S/C19H18N4O2S/c1-26-19-17-7-2-14(13-8-10-20-11-9-13)12-18(17)22(21-19)15-3-5-16(6-4-15)23(24)25/h2-8,12,20H,9-11H2,1H3
InChIKeyPZHRDVMZPZZFGN-UHFFFAOYSA-N
XLogP4.03
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole?
The IUPAC name of 3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole (CID 56680332) is 3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole.
What is the SMILES notation for 3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole?
The canonical SMILES for 3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole is CSc1nn(-c2ccc([N+](=O)[O-])cc2)c2cc(C3=CCNCC3)ccc12.
What is the InChIKey of 3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole?
The InChIKey is PZHRDVMZPZZFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-26-19-17-7-2-14(13-8-10-20-11-9-13)12-18(17)22(21-19)15-3-5-16(6-4-15)23(24)25/h2-8,12,20H,9-11H2,1H3.
What are the key properties of 3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole?
3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole has a molecular weight of 366.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(4-nitrophenyl)-6-(1,2,3,6-tetrahydropyridin-4-yl)indazole is sourced from PubChem (CID 56680332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).