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

C13H17ClN4O2S — CID 66018966

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1nn(C)c(NC(C)c2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O2S/c1-7(2)11-12(18(19)20)13(17(4)16-11)15-8(3)9-5-6-10(14)21-9/h5-8,15H,1-4H3
InChIKeyBFVAAOBSUXQMFR-UHFFFAOYSA-N
MW328.83 g/mol
LogP4.34
Rot. Bonds5

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

N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine (PubChem CID 66018966) 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-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
PubChem CID66018966
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1nn(C)c(NC(C)c2ccc(Cl)s2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O2S/c1-7(2)11-12(18(19)20)13(17(4)16-11)15-8(3)9-5-6-10(14)21-9/h5-8,15H,1-4H3
InChIKeyBFVAAOBSUXQMFR-UHFFFAOYSA-N
XLogP4.34
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 54.34
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'}

Analyze N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-4-nitro-N-{[5-(thiophen-2-yl)thiophen-2-yl]methyl}-1H-pyrazol-5-amine
CID 4305683
1,3-Dimethyl-4-nitro-N-(thiophen-2-ylmethyl)-1H-pyrazol-5-amine
CID 2807346
5-[(2Z)-2-[1-(5-Chlorothiophen-2-YL)ethylidene]hydrazin-1-YL]-1,3-dimethyl-4-nitro-1H-pyrazole
CID 46368492
1,3-Dimethyl-4-nitro-N-(2-(thiophen-2-yl)ethyl)-1h-pyrazol-5-amine
CID 43554253
1,3-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)pyrazol-5-amine
CID 43554320
1-(1,3-Dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine
CID 47072355
N-[(5-bromothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47279720
N-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47279725
1,3-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine
CID 47279858
N-[1-(5-chlorothiophen-2-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47280195
1,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitropyrazol-5-amine
CID 47281727
1,3-dimethyl-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine
CID 47357857

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine (CID 66018966) is N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine is CC(C)c1nn(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-propan-2-ylpyrazol-5-amine?
The InChIKey is BFVAAOBSUXQMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-7(2)11-12(18(19)20)13(17(4)16-11)15-8(3)9-5-6-10(14)21-9/h5-8,15H,1-4H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine has a molecular weight of 328.83 g/mol, XLogP of 4.34, 5 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-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 66018966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).