1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde

C15H17N3O3 — CID 80556533

IUPAC1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1cc(C=O)c(-c2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C15H17N3O3/c1-4-10(2)17-8-12(9-19)15(16-17)13-6-5-7-14(11(13)3)18(20)21/h5-10H,4H2,1-3H3
InChIKeyWSTVFQOKBKENKV-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.55
Rot. Bonds5

About 1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde

1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde (PubChem CID 80556533) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde
PubChem CID80556533
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1cc(C=O)c(-c2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C15H17N3O3/c1-4-10(2)17-8-12(9-19)15(16-17)13-6-5-7-14(11(13)3)18(20)21/h5-10H,4H2,1-3H3
InChIKeyWSTVFQOKBKENKV-UHFFFAOYSA-N
XLogP3.55
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde
CID 61271695
1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde
CID 61271475
1-[(2R)-butan-2-yl]-3-methylpyrazole-4-carbaldehyde
CID 28842828
1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde
CID 61270323
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde
CID 61270717
2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 94831595
1-butan-2-yl-3-(1-methoxypropan-2-yl)pyrazole-4-carbaldehyde
CID 112679183
1-ethyl-3-naphthalen-1-ylpyrazole-4-carbaldehyde
CID 61264156
(1S)-1-(2-methyl-3-nitrophenyl)ethanamine
CID 96955479
ethanol;2-nitrobenzaldehyde
CID 175129011
1-ethyl-4-nitropyrazole-3-carbaldehyde
CID 126544083
3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115391575

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde (CID 80556533) is 1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde is CCC(C)n1cc(C=O)c(-c2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of 1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde?
The InChIKey is WSTVFQOKBKENKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-4-10(2)17-8-12(9-19)15(16-17)13-6-5-7-14(11(13)3)18(20)21/h5-10H,4H2,1-3H3.
What are the key properties of 1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde?
1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde has a molecular weight of 287.32 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 80556533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).