2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate

C18H14N5O4- — CID 6968325

IUPAC2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate
SMILESCc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2cc(-c3ccccc3)n[nH]2)c1[O-]
InChIInChI=1S/C18H15N5O4/c1-11-7-14(23(26)27)8-13(17(11)24)10-19-22-18(25)16-9-15(20-21-16)12-5-3-2-4-6-12/h2-10,24H,1H3,(H,20,21)(H,22,25)/p-1/b19-10-
InChIKeyKCOWEIPMLXETIT-GRSHGNNSSA-M
MW364.34 g/mol
LogP2.13
Rot. Bonds5

About 2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate

2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate (PubChem CID 6968325) has the molecular formula C18H14N5O4- and a molecular weight of 364.34 g/mol. Its IUPAC name is 2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate
PubChem CID6968325
Molecular FormulaC18H14N5O4-
Molecular Weight364.34 g/mol
Exact Mass364.11
IUPAC Name2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate
SMILESCc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2cc(-c3ccccc3)n[nH]2)c1[O-]
InChIInChI=1S/C18H15N5O4/c1-11-7-14(23(26)27)8-13(17(11)24)10-19-22-18(25)16-9-15(20-21-16)12-5-3-2-4-6-12/h2-10,24H,1H3,(H,20,21)(H,22,25)/p-1/b19-10-
InChIKeyKCOWEIPMLXETIT-GRSHGNNSSA-M
XLogP2.13
TPSA136.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135629473
N-[(2,4-dimethylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 58755391
N-[(2-hydroxyphenyl)methylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 4278575
2-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methyl-4-nitrophenolate
CID 7373526
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-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]benzamide
CID 135554639
N-[(2-hydroxy-4-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869653
2-[[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 2048561
N-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6897161
N-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 86261450
3-(3,4-dimethylphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3305261

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate?
The IUPAC name of 2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate (CID 6968325) is 2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate?
The canonical SMILES for 2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate is Cc1cc([N+](=O)[O-])cc(/C=N\NC(=O)c2cc(-c3ccccc3)n[nH]2)c1[O-].
What is the InChIKey of 2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate?
The InChIKey is KCOWEIPMLXETIT-GRSHGNNSSA-M. The full InChI is InChI=1S/C18H15N5O4/c1-11-7-14(23(26)27)8-13(17(11)24)10-19-22-18(25)16-9-15(20-21-16)12-5-3-2-4-6-12/h2-10,24H,1H3,(H,20,21)(H,22,25)/p-1/b19-10-.
What are the key properties of 2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate?
2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate has a molecular weight of 364.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-6-[(Z)-[(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 6968325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).