1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine

C14H19N5O2S — CID 122145561

IUPAC1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCN(c2cccs2)CC1
InChIInChI=1S/C14H19N5O2S/c1-3-18-14(13(19(20)21)11(2)15-18)17-8-6-16(7-9-17)12-5-4-10-22-12/h4-5,10H,3,6-9H2,1-2H3
InChIKeySWWFTSXGSHJSSO-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.51
Rot. Bonds4

About 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine

1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine (PubChem CID 122145561) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine.

Molecular Properties

Compound Name1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine
PubChem CID122145561
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCN(c2cccs2)CC1
InChIInChI=1S/C14H19N5O2S/c1-3-18-14(13(19(20)21)11(2)15-18)17-8-6-16(7-9-17)12-5-4-10-22-12/h4-5,10H,3,6-9H2,1-2H3
InChIKeySWWFTSXGSHJSSO-UHFFFAOYSA-N
XLogP2.51
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole
CID 124628538
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
CID 106837306
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
CID 66012841
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid
CID 66012964
(3R)-1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-ol
CID 104892733
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-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine
CID 103976800
1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine
CID 66012775
N-[[(3R)-1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]methyl]-6-methylpyridin-2-amine
CID 99836664
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 122145567

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine?
The IUPAC name of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine (CID 122145561) is 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine.
What is the SMILES notation for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine?
The canonical SMILES for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine is CCn1nc(C)c([N+](=O)[O-])c1N1CCN(c2cccs2)CC1.
What is the InChIKey of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine?
The InChIKey is SWWFTSXGSHJSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-3-18-14(13(19(20)21)11(2)15-18)17-8-6-16(7-9-17)12-5-4-10-22-12/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine?
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine has a molecular weight of 321.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine is sourced from PubChem (CID 122145561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).