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

C14H12Cl2N4O — CID 6888230

IUPACN-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1Cl)c1n[nH]c2c1CCC2
InChIInChI=1S/C14H12Cl2N4O/c15-9-5-4-8(11(16)6-9)7-17-20-14(21)13-10-2-1-3-12(10)18-19-13/h4-7H,1-3H2,(H,18,19)(H,20,21)/b17-7+
InChIKeyNAJVLNQYSCBKKC-REZTVBANSA-N
MW323.18 g/mol
LogP2.97
Rot. Bonds3

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

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 6888230) has the molecular formula C14H12Cl2N4O and a molecular weight of 323.18 g/mol. Its IUPAC name is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
PubChem CID6888230
Molecular FormulaC14H12Cl2N4O
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC NameN-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1Cl)c1n[nH]c2c1CCC2
InChIInChI=1S/C14H12Cl2N4O/c15-9-5-4-8(11(16)6-9)7-17-20-14(21)13-10-2-1-3-12(10)18-19-13/h4-7H,1-3H2,(H,18,19)(H,20,21)/b17-7+
InChIKeyNAJVLNQYSCBKKC-REZTVBANSA-N
XLogP2.97
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 6888230) is N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is O=C(N/N=C/c1ccc(Cl)cc1Cl)c1n[nH]c2c1CCC2.
What is the InChIKey of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
The InChIKey is NAJVLNQYSCBKKC-REZTVBANSA-N. The full InChI is InChI=1S/C14H12Cl2N4O/c15-9-5-4-8(11(16)6-9)7-17-20-14(21)13-10-2-1-3-12(10)18-19-13/h4-7H,1-3H2,(H,18,19)(H,20,21)/b17-7+.
What are the key properties of N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 323.18 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 6888230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).