2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid

C18H18N4O5S — CID 68924767

IUPAC2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid
SMILESCOc1ncccc1-n1nc(CCNC(=O)O)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18N4O5S/c1-27-17-15(8-5-10-19-17)22-16(12-13(21-22)9-11-20-18(23)24)28(25,26)14-6-3-2-4-7-14/h2-8,10,12,20H,9,11H2,1H3,(H,23,24)
InChIKeyGXOTVVLTKSIJEU-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.92
Rot. Bonds7

About 2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid

2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid (PubChem CID 68924767) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid
PubChem CID68924767
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid
SMILESCOc1ncccc1-n1nc(CCNC(=O)O)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18N4O5S/c1-27-17-15(8-5-10-19-17)22-16(12-13(21-22)9-11-20-18(23)24)28(25,26)14-6-3-2-4-7-14/h2-8,10,12,20H,9,11H2,1H3,(H,23,24)
InChIKeyGXOTVVLTKSIJEU-UHFFFAOYSA-N
XLogP1.92
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid (CID 68924767) is 2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid is COc1ncccc1-n1nc(CCNC(=O)O)cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid?
The InChIKey is GXOTVVLTKSIJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-27-17-15(8-5-10-19-17)22-16(12-13(21-22)9-11-20-18(23)24)28(25,26)14-6-3-2-4-7-14/h2-8,10,12,20H,9,11H2,1H3,(H,23,24).
What are the key properties of 2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid?
2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid has a molecular weight of 402.43 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 68924767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).