3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

C15H15N3O3 — CID 76877915

IUPAC3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)C=Cc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C15H15N3O3/c1-11(2)17-10-13(9-16-17)15(19)8-7-12-5-3-4-6-14(12)18(20)21/h3-11H,1-2H3
InChIKeyWKZJSSWIYORUGY-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.27
Rot. Bonds5

About 3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 76877915) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID76877915
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCC(C)n1cc(C(=O)C=Cc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C15H15N3O3/c1-11(2)17-10-13(9-16-17)15(19)8-7-12-5-3-4-6-14(12)18(20)21/h3-11H,1-2H3
InChIKeyWKZJSSWIYORUGY-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-3-[5-(2-nitrophenyl)thiophen-2-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 52794297
3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877955
(E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602904
3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877974
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
(E)-3-(4-bromophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603195
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19554931
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19567288
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
3-(4-ethylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878040

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 76877915) is 3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is CC(C)n1cc(C(=O)C=Cc2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of 3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is WKZJSSWIYORUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-11(2)17-10-13(9-16-17)15(19)8-7-12-5-3-4-6-14(12)18(20)21/h3-11H,1-2H3.
What are the key properties of 3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 285.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 76877915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).