5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde

C13H14N4O3 — CID 82360447

IUPAC5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1nc(-c2cccc([N+](=O)[O-])c2)c(C=O)c1N
InChIInChI=1S/C13H14N4O3/c1-2-6-16-13(14)11(8-18)12(15-16)9-4-3-5-10(7-9)17(19)20/h3-5,7-8H,2,6,14H2,1H3
InChIKeyZMBWMYNQGRNOQT-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.26
Rot. Bonds5

About 5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde

5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde (PubChem CID 82360447) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde
PubChem CID82360447
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1nc(-c2cccc([N+](=O)[O-])c2)c(C=O)c1N
InChIInChI=1S/C13H14N4O3/c1-2-6-16-13(14)11(8-18)12(15-16)9-4-3-5-10(7-9)17(19)20/h3-5,7-8H,2,6,14H2,1H3
InChIKeyZMBWMYNQGRNOQT-UHFFFAOYSA-N
XLogP2.26
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
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

5-amino-3-(4-fluoro-3-methylphenyl)-1-pentylpyrazole-4-carbaldehyde
CID 82360840
1-cyclohexyl-3-(3-nitrophenyl)pyrazol-4-amine
CID 83208290
[1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761582
2-(3-nitrophenyl)pyridine-3-carbaldehyde
CID 2764566
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate
CID 20848753
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709174
ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
2-[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine
CID 65232926
4-amino-6-(4-nitrophenyl)-2-propylpyridazin-3-one
CID 82467572
5-amino-3-(3,4-dimethylphenyl)-1-prop-2-ynylpyrazole-4-carbaldehyde
CID 82360330

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde?
The IUPAC name of 5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde (CID 82360447) is 5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde is CCCn1nc(-c2cccc([N+](=O)[O-])c2)c(C=O)c1N.
What is the InChIKey of 5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde?
The InChIKey is ZMBWMYNQGRNOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-6-16-13(14)11(8-18)12(15-16)9-4-3-5-10(7-9)17(19)20/h3-5,7-8H,2,6,14H2,1H3.
What are the key properties of 5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde?
5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde has a molecular weight of 274.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-nitrophenyl)-1-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 82360447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).