3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile

C16H18N6O3 — CID 135690890

IUPAC3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1CCCCC/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H18N6O3/c17-9-13-14(20-21-16(13)18)4-2-1-3-7-19-10-11-8-12(22(24)25)5-6-15(11)23/h5-6,8,10,23H,1-4,7H2,(H3,18,20,21)/b19-10+
InChIKeyTVHWSWMWKAKJCR-VXLYETTFSA-N
MW342.36 g/mol
LogP2.31
Rot. Bonds8

About 3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile (PubChem CID 135690890) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile
PubChem CID135690890
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1CCCCC/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H18N6O3/c17-9-13-14(20-21-16(13)18)4-2-1-3-7-19-10-11-8-12(22(24)25)5-6-15(11)23/h5-6,8,10,23H,1-4,7H2,(H3,18,20,21)/b19-10+
InChIKeyTVHWSWMWKAKJCR-VXLYETTFSA-N
XLogP2.31
TPSA154.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-amino-5-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]propyl]-1H-pyrazole-4-carbonitrile
CID 135690912
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264621
4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol
CID 139138755
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol
CID 135757905
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
4-nitro-2-(2H-tetrazol-5-yliminomethyl)phenol
CID 135776103
3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile
CID 10633155
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
CID 135596350

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile (CID 135690890) is 3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile is N#Cc1c(N)n[nH]c1CCCCC/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is TVHWSWMWKAKJCR-VXLYETTFSA-N. The full InChI is InChI=1S/C16H18N6O3/c17-9-13-14(20-21-16(13)18)4-2-1-3-7-19-10-11-8-12(22(24)25)5-6-15(11)23/h5-6,8,10,23H,1-4,7H2,(H3,18,20,21)/b19-10+.
What are the key properties of 3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 342.36 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 135690890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).