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

C13H22N4O4S — CID 27372852

IUPACethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCCN1CCN(S(=O)(=O)c2[nH]ncc2C(=O)OCC)CC1
InChIInChI=1S/C13H22N4O4S/c1-3-5-16-6-8-17(9-7-16)22(19,20)12-11(10-14-15-12)13(18)21-4-2/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyGBANYKNZGVDPBJ-UHFFFAOYSA-N
MW330.41 g/mol
LogP0.30
Rot. Bonds6

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

ethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate (PubChem CID 27372852) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
PubChem CID27372852
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Nameethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCCN1CCN(S(=O)(=O)c2[nH]ncc2C(=O)OCC)CC1
InChIInChI=1S/C13H22N4O4S/c1-3-5-16-6-8-17(9-7-16)22(19,20)12-11(10-14-15-12)13(18)21-4-2/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyGBANYKNZGVDPBJ-UHFFFAOYSA-N
XLogP0.30
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate (CID 27372852) is ethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate is CCCN1CCN(S(=O)(=O)c2[nH]ncc2C(=O)OCC)CC1.
What is the InChIKey of ethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The InChIKey is GBANYKNZGVDPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-3-5-16-6-8-17(9-7-16)22(19,20)12-11(10-14-15-12)13(18)21-4-2/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of ethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate?
ethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-propylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 27372852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).