1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile

C12H10N4O3 — CID 63753195

IUPAC1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C12H10N4O3/c1-8-11(7-13)12(15(2)14-8)19-10-5-3-4-9(6-10)16(17)18/h3-6H,1-2H3
InChIKeyFBBJPNFTWLDYIK-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.30
Rot. Bonds3

About 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile

1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile (PubChem CID 63753195) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile
PubChem CID63753195
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C12H10N4O3/c1-8-11(7-13)12(15(2)14-8)19-10-5-3-4-9(6-10)16(17)18/h3-6H,1-2H3
InChIKeyFBBJPNFTWLDYIK-UHFFFAOYSA-N
XLogP2.30
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
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

5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63991369
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
CID 61031648
1,3-dimethyl-5-(3-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
CID 63751156
5-(3-ethoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55243676
1,3-dimethyl-5-(3-propan-2-ylphenoxy)pyrazole-4-carbonitrile
CID 63750659
5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile
CID 106485851
1,3-dimethyl-5-(5-methyl-2-nitrophenoxy)pyrazole-4-carbonitrile
CID 63750664
1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile
CID 63757170
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline
CID 54908951
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid
CID 61395592
5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 65203356
4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid
CID 107677424

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile (CID 63753195) is 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile is Cc1nn(C)c(Oc2cccc([N+](=O)[O-])c2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile?
The InChIKey is FBBJPNFTWLDYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-8-11(7-13)12(15(2)14-8)19-10-5-3-4-9(6-10)16(17)18/h3-6H,1-2H3.
What are the key properties of 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile has a molecular weight of 258.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile is sourced from PubChem (CID 63753195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).