2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid

C15H13N3O6 — CID 71877014

IUPAC2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid
SMILESCn1cc(C(=O)C=Cc2ccc(OCC(=O)O)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C15H13N3O6/c1-17-8-11(7-16-17)13(19)4-2-10-3-5-14(24-9-15(20)21)12(6-10)18(22)23/h2-8H,9H2,1H3,(H,20,21)
InChIKeyZBYKUKXSQUVTNS-UHFFFAOYSA-N
MW331.28 g/mol
LogP1.69
Rot. Bonds7

About 2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid

2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid (PubChem CID 71877014) has the molecular formula C15H13N3O6 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid
PubChem CID71877014
Molecular FormulaC15H13N3O6
Molecular Weight331.28 g/mol
Exact Mass331.08
IUPAC Name2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid
SMILESCn1cc(C(=O)C=Cc2ccc(OCC(=O)O)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C15H13N3O6/c1-17-8-11(7-16-17)13(19)4-2-10-3-5-14(24-9-15(20)21)12(6-10)18(22)23/h2-8H,9H2,1H3,(H,20,21)
InChIKeyZBYKUKXSQUVTNS-UHFFFAOYSA-N
XLogP1.69
TPSA124.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid
CID 75533147
(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543337
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
N-ethyl-2-[2-methoxy-4-[(E)-3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 48550767
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550787
(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543325
3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 76870934
(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 47079831
3-(3-nitro-4-propan-2-ylphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877955
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543341
(E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 6917360
(E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543215

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid (CID 71877014) is 2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid is Cn1cc(C(=O)C=Cc2ccc(OCC(=O)O)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of 2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid?
The InChIKey is ZBYKUKXSQUVTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6/c1-17-8-11(7-16-17)13(19)4-2-10-3-5-14(24-9-15(20)21)12(6-10)18(22)23/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid?
2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid has a molecular weight of 331.28 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid is sourced from PubChem (CID 71877014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).