3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

C17H16N4O2S — CID 6864978

IUPAC3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccccc1-c1cc(C(=O)N/N=C/c2cccs2)[nH]n1
InChIInChI=1S/C17H16N4O2S/c1-2-23-16-8-4-3-7-13(16)14-10-15(20-19-14)17(22)21-18-11-12-6-5-9-24-12/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/b18-11+
InChIKeyLVUMBJTWDUIZTD-WOJGMQOQSA-N
MW340.41 g/mol
LogP3.30
Rot. Bonds6

About 3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6864978) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6864978
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCOc1ccccc1-c1cc(C(=O)N/N=C/c2cccs2)[nH]n1
InChIInChI=1S/C17H16N4O2S/c1-2-23-16-8-4-3-7-13(16)14-10-15(20-19-14)17(22)21-18-11-12-6-5-9-24-12/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/b18-11+
InChIKeyLVUMBJTWDUIZTD-WOJGMQOQSA-N
XLogP3.30
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 6864978) is 3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is CCOc1ccccc1-c1cc(C(=O)N/N=C/c2cccs2)[nH]n1.
What is the InChIKey of 3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is LVUMBJTWDUIZTD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-2-23-16-8-4-3-7-13(16)14-10-15(20-19-14)17(22)21-18-11-12-6-5-9-24-12/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/b18-11+.
What are the key properties of 3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 340.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6864978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).