1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole

C10H13N5O2S — CID 71983679

IUPAC1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole
SMILESCCn1ccnc1SCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C10H13N5O2S/c1-2-13-4-3-11-10(13)18-6-5-14-8-9(7-12-14)15(16)17/h3-4,7-8H,2,5-6H2,1H3
InChIKeyNHKLIBXKRJPTEB-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.80
Rot. Bonds6

About 1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole

1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole (PubChem CID 71983679) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole
PubChem CID71983679
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole
SMILESCCn1ccnc1SCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C10H13N5O2S/c1-2-13-4-3-11-10(13)18-6-5-14-8-9(7-12-14)15(16)17/h3-4,7-8H,2,5-6H2,1H3
InChIKeyNHKLIBXKRJPTEB-UHFFFAOYSA-N
XLogP1.80
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole?
The IUPAC name of 1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole (CID 71983679) is 1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole.
What is the SMILES notation for 1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole?
The canonical SMILES for 1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole is CCn1ccnc1SCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole?
The InChIKey is NHKLIBXKRJPTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-2-13-4-3-11-10(13)18-6-5-14-8-9(7-12-14)15(16)17/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole?
1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole has a molecular weight of 267.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-nitropyrazol-1-yl)ethylsulfanyl]imidazole is sourced from PubChem (CID 71983679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).