4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline

C16H13N5O2 — CID 10935697

IUPAC4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccnn2-c2ccccc2)cc1
InChIInChI=1S/C16H13N5O2/c22-21(23)15-8-6-13(7-9-15)19-17-12-16-10-11-18-20(16)14-4-2-1-3-5-14/h1-12,19H/b17-12+
InChIKeyKRNVTHGLQDLAQS-SFQUDFHCSA-N
MW307.31 g/mol
LogP3.23
Rot. Bonds5

About 4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline

4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline (PubChem CID 10935697) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline.

Molecular Properties

Compound Name4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline
PubChem CID10935697
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccnn2-c2ccccc2)cc1
InChIInChI=1S/C16H13N5O2/c22-21(23)15-8-6-13(7-9-15)19-17-12-16-10-11-18-20(16)14-4-2-1-3-5-14/h1-12,19H/b17-12+
InChIKeyKRNVTHGLQDLAQS-SFQUDFHCSA-N
XLogP3.23
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
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)-benzylideneamino]-4-nitroaniline
CID 6436771
4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline
CID 40606782
N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
CID 4505951
2-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 13082265
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-nitroaniline
CID 4061939
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
5-[[(4-nitrophenyl)hydrazinylidene]methyl]thiophene-2-carboxylic acid
CID 4732645
4-nitro-N-[(E)-quinolin-6-ylmethylideneamino]aniline
CID 51682498
3-nitro-5-[(E)-(phenylhydrazinylidene)methyl]aniline
CID 12808213
(2E)-2-[(4-nitrophenyl)hydrazinylidene]acetic acid
CID 11816613
5-amino-N-[(4-nitrophenyl)methylideneamino]-1-phenylpyrazole-4-carboxamide
CID 2813638
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline?
The IUPAC name of 4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline (CID 10935697) is 4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline.
What is the SMILES notation for 4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline?
The canonical SMILES for 4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline is O=[N+]([O-])c1ccc(N/N=C/c2ccnn2-c2ccccc2)cc1.
What is the InChIKey of 4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline?
The InChIKey is KRNVTHGLQDLAQS-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H13N5O2/c22-21(23)15-8-6-13(7-9-15)19-17-12-16-10-11-18-20(16)14-4-2-1-3-5-14/h1-12,19H/b17-12+.
What are the key properties of 4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline?
4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline has a molecular weight of 307.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E)-(2-phenylpyrazol-3-yl)methylideneamino]aniline is sourced from PubChem (CID 10935697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).