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

C22H17ClN4O3 — CID 6877938

IUPAC3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccco1)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1
InChIInChI=1S/C22H17ClN4O3/c23-17-7-3-15(4-8-17)14-30-18-9-5-16(6-10-18)20-12-21(26-25-20)22(28)27-24-13-19-2-1-11-29-19/h1-13H,14H2,(H,25,26)(H,27,28)/b24-13+
InChIKeyMXYVNUNLCUQVAW-ZMOGYAJESA-N
MW420.86 g/mol
LogP4.67
Rot. Bonds7

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

3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6877938) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6877938
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Name3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccco1)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1
InChIInChI=1S/C22H17ClN4O3/c23-17-7-3-15(4-8-17)14-30-18-9-5-16(6-10-18)20-12-21(26-25-20)22(28)27-24-13-19-2-1-11-29-19/h1-13H,14H2,(H,25,26)(H,27,28)/b24-13+
InChIKeyMXYVNUNLCUQVAW-ZMOGYAJESA-N
XLogP4.67
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.67
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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Related Compounds

4-[(4-chlorophenyl)methoxy]-N-(furan-2-ylmethylideneamino)benzamide
CID 75087446
N-(furan-2-ylmethylideneamino)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 760721
N-(furan-2-ylmethylideneamino)-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 4095176
3-(3,4-dimethylphenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 6176577
3-(4-chlorophenyl)-N-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 45030415
3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4527834
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 6888328
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5445416
N-[(2,4-dichlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1184922
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 5133908
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135615774
3-(4-chlorophenyl)-N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5457432

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 6877938) is 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1ccco1)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is MXYVNUNLCUQVAW-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H17ClN4O3/c23-17-7-3-15(4-8-17)14-30-18-9-5-16(6-10-18)20-12-21(26-25-20)22(28)27-24-13-19-2-1-11-29-19/h1-13H,14H2,(H,25,26)(H,27,28)/b24-13+.
What are the key properties of 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 420.86 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6877938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).