N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C11H13ClN4O2S — CID 47280195

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC(C)c2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O2S/c1-6(8-4-5-9(12)19-8)13-11-10(16(17)18)7(2)14-15(11)3/h4-6,13H,1-3H3
InChIKeyZZCUVAAYCULJEY-UHFFFAOYSA-N
MW300.77 g/mol
LogP3.52
Rot. Bonds4

About N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 47280195) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID47280195
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC(C)c2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O2S/c1-6(8-4-5-9(12)19-8)13-11-10(16(17)18)7(2)14-15(11)3/h4-6,13H,1-3H3
InChIKeyZZCUVAAYCULJEY-UHFFFAOYSA-N
XLogP3.52
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 53.52
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 N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 47280195) is N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NC(C)c2ccc(Cl)s2)c1[N+](=O)[O-].
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is ZZCUVAAYCULJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-6(8-4-5-9(12)19-8)13-11-10(16(17)18)7(2)14-15(11)3/h4-6,13H,1-3H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 300.77 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 47280195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).