methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate

C8H10ClN3O3 — CID 137280267

IUPACmethyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate
SMILESCCn1nc(C(=O)OC)cc1/C(Cl)=N/O
InChIInChI=1S/C8H10ClN3O3/c1-3-12-6(7(9)11-14)4-5(10-12)8(13)15-2/h4,14H,3H2,1-2H3/b11-7-
InChIKeyALSFTSSDYVWTDF-XFFZJAGNSA-N
MW231.64 g/mol
LogP1.06
Rot. Bonds3

About methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate

methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate (PubChem CID 137280267) has the molecular formula C8H10ClN3O3 and a molecular weight of 231.64 g/mol. Its IUPAC name is methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate
PubChem CID137280267
Molecular FormulaC8H10ClN3O3
Molecular Weight231.64 g/mol
Exact Mass231.04
IUPAC Namemethyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate
SMILESCCn1nc(C(=O)OC)cc1/C(Cl)=N/O
InChIInChI=1S/C8H10ClN3O3/c1-3-12-6(7(9)11-14)4-5(10-12)8(13)15-2/h4,14H,3H2,1-2H3/b11-7-
InChIKeyALSFTSSDYVWTDF-XFFZJAGNSA-N
XLogP1.06
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate (CID 137280267) is methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate is CCn1nc(C(=O)OC)cc1/C(Cl)=N/O.
What is the InChIKey of methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate?
The InChIKey is ALSFTSSDYVWTDF-XFFZJAGNSA-N. The full InChI is InChI=1S/C8H10ClN3O3/c1-3-12-6(7(9)11-14)4-5(10-12)8(13)15-2/h4,14H,3H2,1-2H3/b11-7-.
What are the key properties of methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate?
methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate has a molecular weight of 231.64 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 137280267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).