[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate

C11H12N4O2S — CID 19296308

IUPAC[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate
SMILESCCn1cc(C(=O)O/N=C(\N)c2cccs2)cn1
InChIInChI=1S/C11H12N4O2S/c1-2-15-7-8(6-13-15)11(16)17-14-10(12)9-4-3-5-18-9/h3-7H,2H2,1H3,(H2,12,14)
InChIKeyNFYSATPKWUFWTM-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.44
Rot. Bonds4

About [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate (PubChem CID 19296308) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate
PubChem CID19296308
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate
SMILESCCn1cc(C(=O)O/N=C(\N)c2cccs2)cn1
InChIInChI=1S/C11H12N4O2S/c1-2-15-7-8(6-13-15)11(16)17-14-10(12)9-4-3-5-18-9/h3-7H,2H2,1H3,(H2,12,14)
InChIKeyNFYSATPKWUFWTM-UHFFFAOYSA-N
XLogP1.44
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19296300
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 19324251
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
CID 19324371
[(Z)-[amino(phenyl)methylidene]amino] thiophene-2-carboxylate
CID 5332740
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 19324303
tert-butyl 1-ethylpyrazole-4-carboxylate
CID 175447582
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 4,5-dibromothiophene-2-carboxylate
CID 19296359
ethyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 135353252
[[amino(thiophen-2-yl)methylidene]amino] 5-chloro-4-methoxythiophene-3-carboxylate
CID 2819013
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(2,4-dimethylphenoxy)methyl]benzoate
CID 19324279
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(4-chlorophenoxy)methyl]benzoate
CID 19296291

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate?
The IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate (CID 19296308) is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate.
What is the SMILES notation for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate?
The canonical SMILES for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate is CCn1cc(C(=O)O/N=C(\N)c2cccs2)cn1.
What is the InChIKey of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate?
The InChIKey is NFYSATPKWUFWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-2-15-7-8(6-13-15)11(16)17-14-10(12)9-4-3-5-18-9/h3-7H,2H2,1H3,(H2,12,14).
What are the key properties of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate?
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 19296308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).