ethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate

C14H18N6O4S — CID 22579170

IUPACethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ncccn3)CC2)[nH]n1
InChIInChI=1S/C14H18N6O4S/c1-2-24-13(21)11-10-12(18-17-11)25(22,23)20-8-6-19(7-9-20)14-15-4-3-5-16-14/h3-5,10H,2,6-9H2,1H3,(H,17,18)
InChIKeyFHGVATVLQJUMFF-UHFFFAOYSA-N
MW366.40 g/mol
LogP-0.11
Rot. Bonds5

About ethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate

ethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate (PubChem CID 22579170) has the molecular formula C14H18N6O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate
PubChem CID22579170
Molecular FormulaC14H18N6O4S
Molecular Weight366.40 g/mol
Exact Mass366.11
IUPAC Nameethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ncccn3)CC2)[nH]n1
InChIInChI=1S/C14H18N6O4S/c1-2-24-13(21)11-10-12(18-17-11)25(22,23)20-8-6-19(7-9-20)14-15-4-3-5-16-14/h3-5,10H,2,6-9H2,1H3,(H,17,18)
InChIKeyFHGVATVLQJUMFF-UHFFFAOYSA-N
XLogP-0.11
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate (CID 22579170) is ethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ncccn3)CC2)[nH]n1.
What is the InChIKey of ethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate?
The InChIKey is FHGVATVLQJUMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4S/c1-2-24-13(21)11-10-12(18-17-11)25(22,23)20-8-6-19(7-9-20)14-15-4-3-5-16-14/h3-5,10H,2,6-9H2,1H3,(H,17,18).
What are the key properties of ethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate?
ethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate has a molecular weight of 366.40 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 22579170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).