4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile

C14H15N5O2 — CID 115886953

IUPAC4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
SMILESCCc1nn(C)cc1CNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O2/c1-3-12-11(9-18(2)17-12)8-16-13-5-4-10(7-15)6-14(13)19(20)21/h4-6,9,16H,3,8H2,1-2H3
InChIKeyFLDSKLBVGBWKLS-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.37
Rot. Bonds5

About 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile

4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile (PubChem CID 115886953) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
PubChem CID115886953
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
SMILESCCc1nn(C)cc1CNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O2/c1-3-12-11(9-18(2)17-12)8-16-13-5-4-10(7-15)6-14(13)19(20)21/h4-6,9,16H,3,8H2,1-2H3
InChIKeyFLDSKLBVGBWKLS-UHFFFAOYSA-N
XLogP2.37
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
CID 133444954
4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile
CID 79036356
5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 112668216
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]quinoline-6-carbonitrile
CID 133444982
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 115989797
4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
CID 34002817
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965081
4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064
2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 107533962
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile (CID 115886953) is 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile is CCc1nn(C)cc1CNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile?
The InChIKey is FLDSKLBVGBWKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-3-12-11(9-18(2)17-12)8-16-13-5-4-10(7-15)6-14(13)19(20)21/h4-6,9,16H,3,8H2,1-2H3.
What are the key properties of 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile?
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile has a molecular weight of 285.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 115886953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).