(2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate

C12H13N5O5S — CID 86819413

IUPAC(2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate
SMILESCCc1[nH]nc(C(=O)OCc2csc(NC(C)=O)n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O5S/c1-3-8-10(17(20)21)9(16-15-8)11(19)22-4-7-5-23-12(14-7)13-6(2)18/h5H,3-4H2,1-2H3,(H,15,16)(H,13,14,18)
InChIKeyFECOSFZVCVFLSF-UHFFFAOYSA-N
MW339.33 g/mol
LogP1.65
Rot. Bonds6

About (2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate

(2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate (PubChem CID 86819413) has the molecular formula C12H13N5O5S and a molecular weight of 339.33 g/mol. Its IUPAC name is (2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name(2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate
PubChem CID86819413
Molecular FormulaC12H13N5O5S
Molecular Weight339.33 g/mol
Exact Mass339.06
IUPAC Name(2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate
SMILESCCc1[nH]nc(C(=O)OCc2csc(NC(C)=O)n2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O5S/c1-3-8-10(17(20)21)9(16-15-8)11(19)22-4-7-5-23-12(14-7)13-6(2)18/h5H,3-4H2,1-2H3,(H,15,16)(H,13,14,18)
InChIKeyFECOSFZVCVFLSF-UHFFFAOYSA-N
XLogP1.65
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate?
The IUPAC name of (2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate (CID 86819413) is (2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for (2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate?
The canonical SMILES for (2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate is CCc1[nH]nc(C(=O)OCc2csc(NC(C)=O)n2)c1[N+](=O)[O-].
What is the InChIKey of (2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate?
The InChIKey is FECOSFZVCVFLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O5S/c1-3-8-10(17(20)21)9(16-15-8)11(19)22-4-7-5-23-12(14-7)13-6(2)18/h5H,3-4H2,1-2H3,(H,15,16)(H,13,14,18).
What are the key properties of (2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate?
(2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate has a molecular weight of 339.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-1,3-thiazol-4-yl)methyl 5-ethyl-4-nitro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 86819413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).