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

C15H20ClN5O2S — CID 133424272

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine
SMILESCCc1nn(C)c(N2CCN(Cc3ccc(Cl)s3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20ClN5O2S/c1-3-12-14(21(22)23)15(18(2)17-12)20-8-6-19(7-9-20)10-11-4-5-13(16)24-11/h4-5H,3,6-10H2,1-2H3
InChIKeyFLOZVWKVQLTKSU-UHFFFAOYSA-N
MW369.88 g/mol
LogP2.93
Rot. Bonds5

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

1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine (PubChem CID 133424272) has the molecular formula C15H20ClN5O2S and a molecular weight of 369.88 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine
PubChem CID133424272
Molecular FormulaC15H20ClN5O2S
Molecular Weight369.88 g/mol
Exact Mass369.10
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine
SMILESCCc1nn(C)c(N2CCN(Cc3ccc(Cl)s3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H20ClN5O2S/c1-3-12-14(21(22)23)15(18(2)17-12)20-8-6-19(7-9-20)10-11-4-5-13(16)24-11/h4-5H,3,6-10H2,1-2H3
InChIKeyFLOZVWKVQLTKSU-UHFFFAOYSA-N
XLogP2.93
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 52.93
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

3-[[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 133440566
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
CID 133423341
1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
CID 55832822
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine
CID 133423532
2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 133440523
(4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol
CID 133441485
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine
CID 133441340
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66016624
3-ethyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidine
CID 133440986
2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile
CID 66016672
4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 29107232
1-[(5-chlorothiophen-2-yl)methyl]-4-(2-methylsulfonylethyl)piperazine
CID 78792923

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine (CID 133424272) is 1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine is CCc1nn(C)c(N2CCN(Cc3ccc(Cl)s3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine?
The InChIKey is FLOZVWKVQLTKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O2S/c1-3-12-14(21(22)23)15(18(2)17-12)20-8-6-19(7-9-20)10-11-4-5-13(16)24-11/h4-5H,3,6-10H2,1-2H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine?
1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine has a molecular weight of 369.88 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine is sourced from PubChem (CID 133424272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).