ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate

C11H18N4O4S — CID 119969798

IUPACethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCNCC1C
InChIInChI=1S/C11H18N4O4S/c1-3-19-11(16)9-7-13-14-10(9)20(17,18)15-5-4-12-6-8(15)2/h7-8,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyWDAKIOGKVKSHIG-UHFFFAOYSA-N
MW302.36 g/mol
LogP-0.43
Rot. Bonds4

About ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate

ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate (PubChem CID 119969798) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
PubChem CID119969798
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Nameethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCNCC1C
InChIInChI=1S/C11H18N4O4S/c1-3-19-11(16)9-7-13-14-10(9)20(17,18)15-5-4-12-6-8(15)2/h7-8,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyWDAKIOGKVKSHIG-UHFFFAOYSA-N
XLogP-0.43
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate (CID 119969798) is ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCNCC1C.
What is the InChIKey of ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The InChIKey is WDAKIOGKVKSHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-3-19-11(16)9-7-13-14-10(9)20(17,18)15-5-4-12-6-8(15)2/h7-8,12H,3-6H2,1-2H3,(H,13,14).
What are the key properties of ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate?
ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate has a molecular weight of 302.36 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 119969798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).