N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C13H14N4OS — CID 5400057

IUPACN-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESCc1ccsc1/C=N\NC(=O)c1n[nH]c2c1CCC2
InChIInChI=1S/C13H14N4OS/c1-8-5-6-19-11(8)7-14-17-13(18)12-9-3-2-4-10(9)15-16-12/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)/b14-7-
InChIKeyLSCOJOICLMZKTJ-AUWJEWJLSA-N
MW274.35 g/mol
LogP2.03
Rot. Bonds3

About N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 5400057) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID5400057
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC NameN-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESCc1ccsc1/C=N\NC(=O)c1n[nH]c2c1CCC2
InChIInChI=1S/C13H14N4OS/c1-8-5-6-19-11(8)7-14-17-13(18)12-9-3-2-4-10(9)15-16-12/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)/b14-7-
InChIKeyLSCOJOICLMZKTJ-AUWJEWJLSA-N
XLogP2.03
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 ≤ 52.03
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-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 5400057) is N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is Cc1ccsc1/C=N\NC(=O)c1n[nH]c2c1CCC2.
What is the InChIKey of N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is LSCOJOICLMZKTJ-AUWJEWJLSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8-5-6-19-11(8)7-14-17-13(18)12-9-3-2-4-10(9)15-16-12/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)/b14-7-.
What are the key properties of N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 5400057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).