1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one

C14H15N3O3 — CID 62025115

IUPAC1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)n2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C14H15N3O3/c1-3-11-4-6-12(7-5-11)14(18)10(2)16-9-8-13(15-16)17(19)20/h4-10H,3H2,1-2H3
InChIKeyCDBLAZXIMFSSHU-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.80
Rot. Bonds5

About 1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one

1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one (PubChem CID 62025115) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one
PubChem CID62025115
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)n2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C14H15N3O3/c1-3-11-4-6-12(7-5-11)14(18)10(2)16-9-8-13(15-16)17(19)20/h4-10H,3H2,1-2H3
InChIKeyCDBLAZXIMFSSHU-UHFFFAOYSA-N
XLogP2.80
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(3-nitropyrazol-1-yl)pentan-3-one
CID 64868446
(2S)-2-(3-nitropyrazol-1-yl)propanoic acid
CID 107427687
1-[(4-ethylphenyl)methyl]-3-nitropyrazole
CID 118560160
1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one
CID 62023627
1-(4-ethylphenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]propan-1-one
CID 42981745
2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-one
CID 43228442
4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819614
1-(4-ethylphenyl)-2-(4-methylpiperidin-1-yl)propan-1-one
CID 43228135
2-(3-nitropyrazol-1-yl)-2-phenylacetic acid
CID 61176232
4-[(3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 843247
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethylphenyl)propan-1-one
CID 82752916
1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one
CID 62017114

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one (CID 62025115) is 1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one is CCc1ccc(C(=O)C(C)n2ccc([N+](=O)[O-])n2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one?
The InChIKey is CDBLAZXIMFSSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-3-11-4-6-12(7-5-11)14(18)10(2)16-9-8-13(15-16)17(19)20/h4-10H,3H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one?
1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one has a molecular weight of 273.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 62025115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).