N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide

C24H17Cl2FN4O2 — CID 5133908

IUPACN-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1c(F)cccc1Cl)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1
InChIInChI=1S/C24H17Cl2FN4O2/c25-19-5-2-1-4-16(19)14-33-17-10-8-15(9-11-17)22-12-23(30-29-22)24(32)31-28-13-18-20(26)6-3-7-21(18)27/h1-13H,14H2,(H,29,30)(H,31,32)
InChIKeyXTRVVIQALGOJFE-UHFFFAOYSA-N
MW483.33 g/mol
LogP5.87
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide

N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 5133908) has the molecular formula C24H17Cl2FN4O2 and a molecular weight of 483.33 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID5133908
Molecular FormulaC24H17Cl2FN4O2
Molecular Weight483.33 g/mol
Exact Mass482.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1c(F)cccc1Cl)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1
InChIInChI=1S/C24H17Cl2FN4O2/c25-19-5-2-1-4-16(19)14-33-17-10-8-15(9-11-17)22-12-23(30-29-22)24(32)31-28-13-18-20(26)6-3-7-21(18)27/h1-13H,14H2,(H,29,30)(H,31,32)
InChIKeyXTRVVIQALGOJFE-UHFFFAOYSA-N
XLogP5.87
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.33
LogP ≤ 55.87
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-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6017149
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888331
methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 6888543
N-[(2,6-dichlorophenyl)methylideneamino]-3-(4-octoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3883803
3-[3-[(2-chlorophenyl)methoxy]phenyl]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136755677
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[4-(naphthalen-1-ylmethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 135651360
N-[(E)-(2-fluorophenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6890815
3-(4-fluorophenyl)-N-[(2-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4563206
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891233
3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 6877938
N-[(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 4023855
N-[(2,4-dichlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1184922

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide (CID 5133908) is N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide is O=C(NN=Cc1c(F)cccc1Cl)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is XTRVVIQALGOJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2FN4O2/c25-19-5-2-1-4-16(19)14-33-17-10-8-15(9-11-17)22-12-23(30-29-22)24(32)31-28-13-18-20(26)6-3-7-21(18)27/h1-13H,14H2,(H,29,30)(H,31,32).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide?
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 483.33 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5133908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).