N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide

C17H11Cl2N5O3 — CID 1185166

IUPACN-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1c(Cl)cccc1Cl)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C17H11Cl2N5O3/c18-13-5-2-6-14(19)12(13)9-20-23-17(25)16-8-15(21-22-16)10-3-1-4-11(7-10)24(26)27/h1-9H,(H,21,22)(H,23,25)
InChIKeyTUPAGUQONZCUJV-UHFFFAOYSA-N
MW404.21 g/mol
LogP4.06
Rot. Bonds5

About N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide

N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 1185166) has the molecular formula C17H11Cl2N5O3 and a molecular weight of 404.21 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID1185166
Molecular FormulaC17H11Cl2N5O3
Molecular Weight404.21 g/mol
Exact Mass403.02
IUPAC NameN-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1c(Cl)cccc1Cl)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C17H11Cl2N5O3/c18-13-5-2-6-14(19)12(13)9-20-23-17(25)16-8-15(21-22-16)10-3-1-4-11(7-10)24(26)27/h1-9H,(H,21,22)(H,23,25)
InChIKeyTUPAGUQONZCUJV-UHFFFAOYSA-N
XLogP4.06
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 6862320
N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 4278575
N-(furan-2-ylmethylideneamino)-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 828981
N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 3431156
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891233
N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 86261450
3-(3-methoxyphenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6862425
N-[(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 4023855
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6043949
N-[(2-chloro-5-nitrophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 4234086
N-[(2,6-dichlorophenyl)methylideneamino]-4-nitrobenzamide
CID 774733
N-[(Z)-(2-chloro-6-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137058209

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 1185166) is N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is O=C(NN=Cc1c(Cl)cccc1Cl)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is TUPAGUQONZCUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N5O3/c18-13-5-2-6-14(19)12(13)9-20-23-17(25)16-8-15(21-22-16)10-3-1-4-11(7-10)24(26)27/h1-9H,(H,21,22)(H,23,25).
What are the key properties of N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 404.21 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 1185166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).