4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile

C14H15N5O3 — CID 71996081

IUPAC4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile
SMILESCc1nn(C)c(NCCOc2ccc(C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O3/c1-10-13(19(20)21)14(18(2)17-10)16-7-8-22-12-5-3-11(9-15)4-6-12/h3-6,16H,7-8H2,1-2H3
InChIKeyDWMCTEGHDASXHD-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.00
Rot. Bonds6

About 4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile

4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile (PubChem CID 71996081) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile
PubChem CID71996081
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile
SMILESCc1nn(C)c(NCCOc2ccc(C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O3/c1-10-13(19(20)21)14(18(2)17-10)16-7-8-22-12-5-3-11(9-15)4-6-12/h3-6,16H,7-8H2,1-2H3
InChIKeyDWMCTEGHDASXHD-UHFFFAOYSA-N
XLogP2.00
TPSA106.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(3-tert-butylphenoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133312126
5-[2-(4-aminophenoxy)ethylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63757521
N-[2-(2-methoxyethoxy)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47983891
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethyl carbamate
CID 83205028
1,3-dimethyl-4-nitro-N-(2-piperidin-4-yloxyethyl)pyrazol-5-amine
CID 63870679
N-[3-(4-methoxyphenyl)butyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133353607
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,2-diamine;hydrochloride
CID 18769501
N'-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-(1-methylpyrazol-3-yl)ethane-1,2-diamine
CID 100710669
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 94664973
N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 2807341
3-ethyl-1-methyl-4-nitro-N-(2-pyridin-3-yloxyethyl)pyrazol-5-amine
CID 133441528

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile (CID 71996081) is 4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile is Cc1nn(C)c(NCCOc2ccc(C#N)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile?
The InChIKey is DWMCTEGHDASXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-10-13(19(20)21)14(18(2)17-10)16-7-8-22-12-5-3-11(9-15)4-6-12/h3-6,16H,7-8H2,1-2H3.
What are the key properties of 4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile?
4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile has a molecular weight of 301.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethoxy]benzonitrile is sourced from PubChem (CID 71996081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).