3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole

C14H12ClN3O2S — CID 155672857

IUPAC3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole
SMILESCC(C)n1nc(-c2ccc(Cl)s2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H12ClN3O2S/c1-8(2)17-11-4-3-9(18(19)20)7-10(11)14(16-17)12-5-6-13(15)21-12/h3-8H,1-2H3
InChIKeyBBXXMSBCIXEKJZ-UHFFFAOYSA-N
MW321.79 g/mol
LogP4.91
Rot. Bonds3

About 3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole

3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole (PubChem CID 155672857) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole
PubChem CID155672857
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole
SMILESCC(C)n1nc(-c2ccc(Cl)s2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H12ClN3O2S/c1-8(2)17-11-4-3-9(18(19)20)7-10(11)14(16-17)12-5-6-13(15)21-12/h3-8H,1-2H3
InChIKeyBBXXMSBCIXEKJZ-UHFFFAOYSA-N
XLogP4.91
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole (CID 155672857) is 3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole is CC(C)n1nc(-c2ccc(Cl)s2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole?
The InChIKey is BBXXMSBCIXEKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-8(2)17-11-4-3-9(18(19)20)7-10(11)14(16-17)12-5-6-13(15)21-12/h3-8H,1-2H3.
What are the key properties of 3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole?
3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole has a molecular weight of 321.79 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-5-nitro-1-propan-2-ylindazole is sourced from PubChem (CID 155672857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).