1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde

C15H15N3O3 — CID 61271695

IUPAC1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde
SMILESCC(C1CC1)n1cc(C=O)c(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C15H15N3O3/c1-10(11-6-7-11)17-8-12(9-19)15(16-17)13-4-2-3-5-14(13)18(20)21/h2-5,8-11H,6-7H2,1H3
InChIKeyBAPOCOHKUKPAOH-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.24
Rot. Bonds5

About 1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde

1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde (PubChem CID 61271695) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde
PubChem CID61271695
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde
SMILESCC(C1CC1)n1cc(C=O)c(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C15H15N3O3/c1-10(11-6-7-11)17-8-12(9-19)15(16-17)13-4-2-3-5-14(13)18(20)21/h2-5,8-11H,6-7H2,1H3
InChIKeyBAPOCOHKUKPAOH-UHFFFAOYSA-N
XLogP3.24
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde (CID 61271695) is 1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde is CC(C1CC1)n1cc(C=O)c(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde?
The InChIKey is BAPOCOHKUKPAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10(11-6-7-11)17-8-12(9-19)15(16-17)13-4-2-3-5-14(13)18(20)21/h2-5,8-11H,6-7H2,1H3.
What are the key properties of 1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde?
1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde has a molecular weight of 285.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61271695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).