N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

C18H15N5O3 — CID 869991

IUPACN-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2ccccc2)n[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O3/c1-12(14-8-5-9-15(10-14)23(25)26)19-22-18(24)17-11-16(20-21-17)13-6-3-2-4-7-13/h2-11H,1H3,(H,20,21)(H,22,24)
InChIKeyJNBNWHLWHRMREC-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.14
Rot. Bonds5

About N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide

N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 869991) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID869991
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC NameN-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESCC(=NNC(=O)c1cc(-c2ccccc2)n[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O3/c1-12(14-8-5-9-15(10-14)23(25)26)19-22-18(24)17-11-16(20-21-17)13-6-3-2-4-7-13/h2-11H,1H3,(H,20,21)(H,22,24)
InChIKeyJNBNWHLWHRMREC-UHFFFAOYSA-N
XLogP3.14
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.14
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

3-(3-nitrophenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3778659
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6105906
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 136803463
3-nitro-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 1070769
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 4615982
3-(4-fluorophenyl)-N-[(Z)-1-phenylethylideneamino]-1H-pyrazole-5-carboxamide
CID 6143430
N-[(E)-1-(3-nitrophenyl)ethylideneamino]pyridine-4-carboxamide
CID 7124405
N-[(Z)-1-(4-methylphenyl)ethylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6116965
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309
N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
3-(4-methoxyphenyl)-N-[1-(4-nitrophenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 1243305

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 869991) is N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is CC(=NNC(=O)c1cc(-c2ccccc2)n[nH]1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is JNBNWHLWHRMREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-12(14-8-5-9-15(10-14)23(25)26)19-22-18(24)17-11-16(20-21-17)13-6-3-2-4-7-13/h2-11H,1H3,(H,20,21)(H,22,24).
What are the key properties of N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 349.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)ethylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 869991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).