[2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate

C19H19N3O5 — CID 68838465

IUPAC[2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate
SMILESCCc1cccc(C)c1CNC(=O)n1[nH]c2ccc(OC(=O)O)cc2c1=O
InChIInChI=1S/C19H19N3O5/c1-3-12-6-4-5-11(2)15(12)10-20-18(24)22-17(23)14-9-13(27-19(25)26)7-8-16(14)21-22/h4-9,21H,3,10H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyQHAVDFNYQBJVLY-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.02
Rot. Bonds4

About [2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate

[2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate (PubChem CID 68838465) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate
PubChem CID68838465
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate
SMILESCCc1cccc(C)c1CNC(=O)n1[nH]c2ccc(OC(=O)O)cc2c1=O
InChIInChI=1S/C19H19N3O5/c1-3-12-6-4-5-11(2)15(12)10-20-18(24)22-17(23)14-9-13(27-19(25)26)7-8-16(14)21-22/h4-9,21H,3,10H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyQHAVDFNYQBJVLY-UHFFFAOYSA-N
XLogP3.02
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate?
The IUPAC name of [2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate (CID 68838465) is [2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate?
The canonical SMILES for [2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate is CCc1cccc(C)c1CNC(=O)n1[nH]c2ccc(OC(=O)O)cc2c1=O.
What is the InChIKey of [2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate?
The InChIKey is QHAVDFNYQBJVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-3-12-6-4-5-11(2)15(12)10-20-18(24)22-17(23)14-9-13(27-19(25)26)7-8-16(14)21-22/h4-9,21H,3,10H2,1-2H3,(H,20,24)(H,25,26).
What are the key properties of [2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate?
[2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate has a molecular weight of 369.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68838465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).