N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C13H14N4OS — CID 5392060

IUPACN-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1n[nH]c2c1CCC2)c1cccs1
InChIInChI=1S/C13H14N4OS/c1-8(11-6-3-7-19-11)14-17-13(18)12-9-4-2-5-10(9)15-16-12/h3,6-7H,2,4-5H2,1H3,(H,15,16)(H,17,18)/b14-8+
InChIKeyCEFALOFHYKVXTJ-RIYZIHGNSA-N
MW274.35 g/mol
LogP2.11
Rot. Bonds3

About N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 5392060) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID5392060
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC NameN-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESC/C(=N\NC(=O)c1n[nH]c2c1CCC2)c1cccs1
InChIInChI=1S/C13H14N4OS/c1-8(11-6-3-7-19-11)14-17-13(18)12-9-4-2-5-10(9)15-16-12/h3,6-7H,2,4-5H2,1H3,(H,15,16)(H,17,18)/b14-8+
InChIKeyCEFALOFHYKVXTJ-RIYZIHGNSA-N
XLogP2.11
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 5392060) is N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is C/C(=N\NC(=O)c1n[nH]c2c1CCC2)c1cccs1.
What is the InChIKey of N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is CEFALOFHYKVXTJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8(11-6-3-7-19-11)14-17-13(18)12-9-4-2-5-10(9)15-16-12/h3,6-7H,2,4-5H2,1H3,(H,15,16)(H,17,18)/b14-8+.
What are the key properties of N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-thiophen-2-ylethylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 5392060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).