3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

C23H18ClN5O2 — CID 6888253

IUPAC3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccn1)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1
InChIInChI=1S/C23H18ClN5O2/c24-20-7-2-1-5-17(20)15-31-19-10-8-16(9-11-19)21-13-22(28-27-21)23(30)29-26-14-18-6-3-4-12-25-18/h1-14H,15H2,(H,27,28)(H,29,30)/b26-14+
InChIKeyCJOSCAVSWXMMQS-VULFUBBASA-N
MW431.88 g/mol
LogP4.47
Rot. Bonds7

About 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide

3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6888253) has the molecular formula C23H18ClN5O2 and a molecular weight of 431.88 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6888253
Molecular FormulaC23H18ClN5O2
Molecular Weight431.88 g/mol
Exact Mass431.11
IUPAC Name3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccccn1)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1
InChIInChI=1S/C23H18ClN5O2/c24-20-7-2-1-5-17(20)15-31-19-10-8-16(9-11-19)21-13-22(28-27-21)23(30)29-26-14-18-6-3-4-12-25-18/h1-14H,15H2,(H,27,28)(H,29,30)/b26-14+
InChIKeyCJOSCAVSWXMMQS-VULFUBBASA-N
XLogP4.47
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.47
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-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 6888253) is 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is CJOSCAVSWXMMQS-VULFUBBASA-N. The full InChI is InChI=1S/C23H18ClN5O2/c24-20-7-2-1-5-17(20)15-31-19-10-8-16(9-11-19)21-13-22(28-27-21)23(30)29-26-14-18-6-3-4-12-25-18/h1-14H,15H2,(H,27,28)(H,29,30)/b26-14+.
What are the key properties of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 431.88 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6888253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).