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

C11H13ClN4O2S — CID 66016991

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O2S/c1-3-8-10(16(17)18)11(15(2)14-8)13-6-7-4-5-9(12)19-7/h4-5,13H,3,6H2,1-2H3
InChIKeyYJSCFLRCUAUZRN-UHFFFAOYSA-N
MW300.77 g/mol
LogP3.22
Rot. Bonds5

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

N-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine (PubChem CID 66016991) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
PubChem CID66016991
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCc2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O2S/c1-3-8-10(16(17)18)11(15(2)14-8)13-6-7-4-5-9(12)19-7/h4-5,13H,3,6H2,1-2H3
InChIKeyYJSCFLRCUAUZRN-UHFFFAOYSA-N
XLogP3.22
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 53.22
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-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine (CID 66016991) is N-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine is CCc1nn(C)c(NCc2ccc(Cl)s2)c1[N+](=O)[O-].
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
The InChIKey is YJSCFLRCUAUZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-3-8-10(16(17)18)11(15(2)14-8)13-6-7-4-5-9(12)19-7/h4-5,13H,3,6H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine?
N-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine has a molecular weight of 300.77 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 66016991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).