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

C13H17ClN4O2S — CID 66019418

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NC(C)c2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O2S/c1-4-5-9-12(18(19)20)13(17(3)16-9)15-8(2)10-6-7-11(14)21-10/h6-8,15H,4-5H2,1-3H3
InChIKeyJJCQIMUONNLEQF-UHFFFAOYSA-N
MW328.83 g/mol
LogP4.17
Rot. Bonds6

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

N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine (PubChem CID 66019418) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
PubChem CID66019418
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NC(C)c2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O2S/c1-4-5-9-12(18(19)20)13(17(3)16-9)15-8(2)10-6-7-11(14)21-10/h6-8,15H,4-5H2,1-3H3
InChIKeyJJCQIMUONNLEQF-UHFFFAOYSA-N
XLogP4.17
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 54.17
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-methyl-4-nitro-3-propylpyrazol-5-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine (CID 66019418) is N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine is CCCc1nn(C)c(NC(C)c2ccc(Cl)s2)c1[N+](=O)[O-].
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The InChIKey is JJCQIMUONNLEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-4-5-9-12(18(19)20)13(17(3)16-9)15-8(2)10-6-7-11(14)21-10/h6-8,15H,4-5H2,1-3H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine has a molecular weight of 328.83 g/mol, XLogP of 4.17, 6 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-methyl-4-nitro-3-propylpyrazol-5-amine is sourced from PubChem (CID 66019418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).