N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine

C10H9N5O2 — CID 21234803

IUPACN-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine
SMILESO=[N+]([O-])c1cccc(/C=N/NC2C=NN=C2)c1
InChIInChI=1S/C10H9N5O2/c16-15(17)10-3-1-2-8(4-10)5-13-14-9-6-11-12-7-9/h1-7,9,14H/b13-5+
InChIKeySANTVJYDUOZBDA-WLRTZDKTSA-N
MW231.22 g/mol
LogP0.96
Rot. Bonds4

About N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine

N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine (PubChem CID 21234803) has the molecular formula C10H9N5O2 and a molecular weight of 231.22 g/mol. Its IUPAC name is N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine.

Molecular Properties

Compound NameN-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine
PubChem CID21234803
Molecular FormulaC10H9N5O2
Molecular Weight231.22 g/mol
Exact Mass231.08
IUPAC NameN-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine
SMILESO=[N+]([O-])c1cccc(/C=N/NC2C=NN=C2)c1
InChIInChI=1S/C10H9N5O2/c16-15(17)10-3-1-2-8(4-10)5-13-14-9-6-11-12-7-9/h1-7,9,14H/b13-5+
InChIKeySANTVJYDUOZBDA-WLRTZDKTSA-N
XLogP0.96
TPSA92.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 50.96
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

5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 171665795
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline
CID 78596754
[(3-nitrophenyl)methylideneamino]carbamodithioic acid
CID 1275156
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
N-[(Z)-(3-nitrophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420088
4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787941
N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
1-(2,6-dichlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]methanamine
CID 19060054
N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 122707156
3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615
N-[(3-nitrophenyl)methylideneamino]piperidin-1-amine
CID 67120811

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine?
The IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine (CID 21234803) is N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine.
What is the SMILES notation for N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine?
The canonical SMILES for N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine is O=[N+]([O-])c1cccc(/C=N/NC2C=NN=C2)c1.
What is the InChIKey of N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine?
The InChIKey is SANTVJYDUOZBDA-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H9N5O2/c16-15(17)10-3-1-2-8(4-10)5-13-14-9-6-11-12-7-9/h1-7,9,14H/b13-5+.
What are the key properties of N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine?
N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine has a molecular weight of 231.22 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine is sourced from PubChem (CID 21234803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).