1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole

C14H18N4O2S — CID 124628538

IUPAC1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCC[C@H]1c1cccs1
InChIInChI=1S/C14H18N4O2S/c1-3-17-14(13(18(19)20)10(2)15-17)16-8-4-6-11(16)12-7-5-9-21-12/h5,7,9,11H,3-4,6,8H2,1-2H3/t11-/m0/s1
InChIKeyQNKGRPUPJCDVDT-NSHDSACASA-N
MW306.39 g/mol
LogP3.52
Rot. Bonds4

About 1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole

1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole (PubChem CID 124628538) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole.

Molecular Properties

Compound Name1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole
PubChem CID124628538
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCC[C@H]1c1cccs1
InChIInChI=1S/C14H18N4O2S/c1-3-17-14(13(18(19)20)10(2)15-17)16-8-4-6-11(16)12-7-5-9-21-12/h5,7,9,11H,3-4,6,8H2,1-2H3/t11-/m0/s1
InChIKeyQNKGRPUPJCDVDT-NSHDSACASA-N
XLogP3.52
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
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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Related Compounds

1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine
CID 122145561
1-methyl-4-nitro-5-(2-thiophen-2-ylpyrrolidin-1-yl)imidazole
CID 47121042
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde
CID 66012079
1-ethyl-3-methyl-4-nitro-5-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyrazole
CID 66013021
(4-amino-1-ethyl-3-methylpyrazol-5-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 66124659
1-(2-fluoro-4-nitrophenyl)-2-thiophen-2-ylpyrrolidine
CID 42960310
(3R)-1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-ol
CID 104892733
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
CID 106837306
N,N,3,5-tetramethyl-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyrazole-4-sulfonamide
CID 9244835
1-ethyl-3-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine
CID 66010845
1-ethyl-3-methyl-5-(3-methylpyrazol-1-yl)-4-nitropyrazole
CID 66013271
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
CID 66012841

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole?
The IUPAC name of 1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole (CID 124628538) is 1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole.
What is the SMILES notation for 1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole?
The canonical SMILES for 1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole is CCn1nc(C)c([N+](=O)[O-])c1N1CCC[C@H]1c1cccs1.
What is the InChIKey of 1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole?
The InChIKey is QNKGRPUPJCDVDT-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-3-17-14(13(18(19)20)10(2)15-17)16-8-4-6-11(16)12-7-5-9-21-12/h5,7,9,11H,3-4,6,8H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole?
1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole has a molecular weight of 306.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole is sourced from PubChem (CID 124628538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).