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

C26H20ClN5O2 — CID 135554374

IUPAC3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1
InChIInChI=1S/C26H20ClN5O2/c27-20-9-5-17(6-10-20)16-34-21-11-7-18(8-12-21)24-13-25(31-30-24)26(33)32-29-15-19-14-28-23-4-2-1-3-22(19)23/h1-15,28H,16H2,(H,30,31)(H,32,33)/b29-15+
InChIKeyCSXUQZMURGRPLY-WKULSOCRSA-N
MW469.93 g/mol
LogP5.55
Rot. Bonds7

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

3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135554374) has the molecular formula C26H20ClN5O2 and a molecular weight of 469.93 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135554374
Molecular FormulaC26H20ClN5O2
Molecular Weight469.93 g/mol
Exact Mass469.13
IUPAC Name3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1
InChIInChI=1S/C26H20ClN5O2/c27-20-9-5-17(6-10-20)16-34-21-11-7-18(8-12-21)24-13-25(31-30-24)26(33)32-29-15-19-14-28-23-4-2-1-3-22(19)23/h1-15,28H,16H2,(H,30,31)(H,32,33)/b29-15+
InChIKeyCSXUQZMURGRPLY-WKULSOCRSA-N
XLogP5.55
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.93
LogP ≤ 55.55
H-Bond Donors ≤ 53
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 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 135554374) is 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is CSXUQZMURGRPLY-WKULSOCRSA-N. The full InChI is InChI=1S/C26H20ClN5O2/c27-20-9-5-17(6-10-20)16-34-21-11-7-18(8-12-21)24-13-25(31-30-24)26(33)32-29-15-19-14-28-23-4-2-1-3-22(19)23/h1-15,28H,16H2,(H,30,31)(H,32,33)/b29-15+.
What are the key properties of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135554374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).