N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide

C17H13N5O4 — CID 4278575

IUPACN-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1ccccc1O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C17H13N5O4/c23-16-7-2-1-4-12(16)10-18-21-17(24)15-9-14(19-20-15)11-5-3-6-13(8-11)22(25)26/h1-10,23H,(H,19,20)(H,21,24)
InChIKeyRRTLJEZGZPHJGL-UHFFFAOYSA-N
MW351.32 g/mol
LogP2.45
Rot. Bonds5

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

N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 4278575) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
PubChem CID4278575
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC NameN-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1ccccc1O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C17H13N5O4/c23-16-7-2-1-4-12(16)10-18-21-17(24)15-9-14(19-20-15)11-5-3-6-13(8-11)22(25)26/h1-10,23H,(H,19,20)(H,21,24)
InChIKeyRRTLJEZGZPHJGL-UHFFFAOYSA-N
XLogP2.45
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-1H-indol-3-ylmethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 86261450
N-[(2,6-dichlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 1185166
N-[(E)-(4-chlorophenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 6862320
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
N-(furan-2-ylmethylideneamino)-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 828981
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135629473
N-[(2-methyl-1H-indol-3-yl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 3431156
3-(3-methoxyphenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6862425
2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate
CID 6968325
3-(3-nitrophenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3778659
3-(3-methoxyphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1185193
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 136803463

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide (CID 4278575) is N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is O=C(NN=Cc1ccccc1O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is RRTLJEZGZPHJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4/c23-16-7-2-1-4-12(16)10-18-21-17(24)15-9-14(19-20-15)11-5-3-6-13(8-11)22(25)26/h1-10,23H,(H,19,20)(H,21,24).
What are the key properties of N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide?
N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 351.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 4278575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).