4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde

C13H15N3O3S — CID 19621637

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde
SMILESCCc1sc(C=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H15N3O3S/c1-4-12-10(5-11(7-17)20-12)6-15-9(3)13(16(18)19)8(2)14-15/h5,7H,4,6H2,1-3H3
InChIKeyLXJGUPXLLPZDHX-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.89
Rot. Bonds5

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde (PubChem CID 19621637) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde
PubChem CID19621637
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde
SMILESCCc1sc(C=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H15N3O3S/c1-4-12-10(5-11(7-17)20-12)6-15-9(3)13(16(18)19)8(2)14-15/h5,7H,4,6H2,1-3H3
InChIKeyLXJGUPXLLPZDHX-UHFFFAOYSA-N
XLogP2.89
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridine
CID 55075456
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde
CID 45157282
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
CID 4248060
1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 47214236
4-(diethylaminomethyl)-5-ethylthiophene-2-carbaldehyde
CID 96603752
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 7015130
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-methylfuran-2-carbohydrazide
CID 63577579
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]aniline
CID 113274124
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde (CID 19621637) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde is CCc1sc(C=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde?
The InChIKey is LXJGUPXLLPZDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-4-12-10(5-11(7-17)20-12)6-15-9(3)13(16(18)19)8(2)14-15/h5,7H,4,6H2,1-3H3.
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde has a molecular weight of 293.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-5-ethylthiophene-2-carbaldehyde is sourced from PubChem (CID 19621637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).