N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide

C24H18ClFN4O2 — CID 6888331

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1c(F)cccc1Cl)c1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1
InChIInChI=1S/C24H18ClFN4O2/c25-20-10-5-11-21(26)19(20)14-27-30-24(31)23-13-22(28-29-23)17-8-4-9-18(12-17)32-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,28,29)(H,30,31)/b27-14+
InChIKeyMIVUFAINHXPKRI-MZJWZYIUSA-N
MW448.89 g/mol
LogP5.21
Rot. Bonds7

About N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6888331) has the molecular formula C24H18ClFN4O2 and a molecular weight of 448.89 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID6888331
Molecular FormulaC24H18ClFN4O2
Molecular Weight448.89 g/mol
Exact Mass448.11
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1c(F)cccc1Cl)c1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1
InChIInChI=1S/C24H18ClFN4O2/c25-20-10-5-11-21(26)19(20)14-27-30-24(31)23-13-22(28-29-23)17-8-4-9-18(12-17)32-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,28,29)(H,30,31)/b27-14+
InChIKeyMIVUFAINHXPKRI-MZJWZYIUSA-N
XLogP5.21
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 55.21
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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Related Compounds

N-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888739
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 5133908
N-[(E)-(4-ethylphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6889101
N-[(4-methoxyphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3684671
methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 6005267
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6017149
3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 86771747
3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136755677
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657919
3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3578463
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-4-(phenoxymethyl)benzamide
CID 8518234
N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 1185166

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 6888331) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1c(F)cccc1Cl)c1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is MIVUFAINHXPKRI-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H18ClFN4O2/c25-20-10-5-11-21(26)19(20)14-27-30-24(31)23-13-22(28-29-23)17-8-4-9-18(12-17)32-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,28,29)(H,30,31)/b27-14+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 448.89 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6888331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).