[3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate

C14H18N4O4S — CID 150614211

IUPAC[3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cc(C(=O)NC(C)C)nn1-c1ccccn1
InChIInChI=1S/C14H18N4O4S/c1-4-23(20,21)22-13-9-11(14(19)16-10(2)3)17-18(13)12-7-5-6-8-15-12/h5-10H,4H2,1-3H3,(H,16,19)
InChIKeyIUNUCCCEMISITH-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.13
Rot. Bonds6

About [3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate

[3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate (PubChem CID 150614211) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is [3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate.

Molecular Properties

Compound Name[3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate
PubChem CID150614211
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name[3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cc(C(=O)NC(C)C)nn1-c1ccccn1
InChIInChI=1S/C14H18N4O4S/c1-4-23(20,21)22-13-9-11(14(19)16-10(2)3)17-18(13)12-7-5-6-8-15-12/h5-10H,4H2,1-3H3,(H,16,19)
InChIKeyIUNUCCCEMISITH-UHFFFAOYSA-N
XLogP1.13
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate?
The IUPAC name of [3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate (CID 150614211) is [3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate.
What is the SMILES notation for [3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate?
The canonical SMILES for [3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate is CCS(=O)(=O)Oc1cc(C(=O)NC(C)C)nn1-c1ccccn1.
What is the InChIKey of [3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate?
The InChIKey is IUNUCCCEMISITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-4-23(20,21)22-13-9-11(14(19)16-10(2)3)17-18(13)12-7-5-6-8-15-12/h5-10H,4H2,1-3H3,(H,16,19).
What are the key properties of [3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate?
[3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate has a molecular weight of 338.39 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propan-2-ylcarbamoyl)-1-pyridin-2-ylpyrazol-5-yl] ethanesulfonate is sourced from PubChem (CID 150614211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).