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

C23H18ClN5O2 — CID 6888880

IUPAC3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cccnc1)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1
InChIInChI=1S/C23H18ClN5O2/c24-20-6-2-1-5-18(20)15-31-19-9-7-17(8-10-19)21-12-22(28-27-21)23(30)29-26-14-16-4-3-11-25-13-16/h1-14H,15H2,(H,27,28)(H,29,30)/b26-14+
InChIKeyCTGDPVHNJPADLW-VULFUBBASA-N
MW431.88 g/mol
LogP4.47
Rot. Bonds7

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

3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6888880) 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-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6888880
Molecular FormulaC23H18ClN5O2
Molecular Weight431.88 g/mol
Exact Mass431.11
IUPAC Name3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1cccnc1)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1
InChIInChI=1S/C23H18ClN5O2/c24-20-6-2-1-5-18(20)15-31-19-9-7-17(8-10-19)21-12-22(28-27-21)23(30)29-26-14-16-4-3-11-25-13-16/h1-14H,15H2,(H,27,28)(H,29,30)/b26-14+
InChIKeyCTGDPVHNJPADLW-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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Related Compounds

3-(2-(Benzyloxy)phenyl)-N'-(3-pyridinylmethylene)-1H-pyrazole-5-carbohydrazide
CID 9560074
N-(4-methoxybenzyl)-4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
CID 135523939
[3-(5-amino-4-methylpyridin-2-yl)-1H-pyrazol-5-yl]{(3R)-3-[(2-chloro-6-methoxyphenyl)methyl]morpholin-4-yl}methanone
CID 145994833
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 44448445
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 44448486
1-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-N-(2-pyridinylmethyl)-1H-pyrazole-3-carboxamide
CID 44448488
1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 135951784
(E)-3-(2-((4-methylbenzyl)oxy)phenyl)-N'-(pyridin-3-ylmethylene)-1H-pyrazole-5-carbohydrazide
CID 6866659
N'-[(E)-(4-ethoxyphenyl)methylidene]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbohydrazide
CID 6869471
1-(2-chlorophenyl)-5-(4-methoxyphenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 10002504
1-(2-chlorophenyl)-4-fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 11004488
3-(4-fluoro-2-propan-2-yloxyphenyl)-N-(6-methoxy-3-pyridinyl)-1H-pyrazole-5-carboxamide
CID 49792638

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide (CID 6888880) is 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1cccnc1)c1cc(-c2ccc(OCc3ccccc3Cl)cc2)n[nH]1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is CTGDPVHNJPADLW-VULFUBBASA-N. The full InChI is InChI=1S/C23H18ClN5O2/c24-20-6-2-1-5-18(20)15-31-19-9-7-17(8-10-19)21-12-22(28-27-21)23(30)29-26-14-16-4-3-11-25-13-16/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-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide?
3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-pyridin-3-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-3-ylmethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6888880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).