2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid

C19H18N4O7 — CID 16729240

IUPAC2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C2=NN(C(N)=O)C(c3ccc([N+](=O)[O-])cc3)C2)ccc1OCC(=O)O
InChIInChI=1S/C19H18N4O7/c1-29-17-8-12(4-7-16(17)30-10-18(24)25)14-9-15(22(21-14)19(20)26)11-2-5-13(6-3-11)23(27)28/h2-8,15H,9-10H2,1H3,(H2,20,26)(H,24,25)
InChIKeyAUZHNSJTZKSTRS-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.30
Rot. Bonds7

About 2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid

2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid (PubChem CID 16729240) has the molecular formula C19H18N4O7 and a molecular weight of 414.37 g/mol. Its IUPAC name is 2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
PubChem CID16729240
Molecular FormulaC19H18N4O7
Molecular Weight414.37 g/mol
Exact Mass414.12
IUPAC Name2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C2=NN(C(N)=O)C(c3ccc([N+](=O)[O-])cc3)C2)ccc1OCC(=O)O
InChIInChI=1S/C19H18N4O7/c1-29-17-8-12(4-7-16(17)30-10-18(24)25)14-9-15(22(21-14)19(20)26)11-2-5-13(6-3-11)23(27)28/h2-8,15H,9-10H2,1H3,(H2,20,26)(H,24,25)
InChIKeyAUZHNSJTZKSTRS-UHFFFAOYSA-N
XLogP2.30
TPSA157.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
CID 16729231
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488628
4-[(3S)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145872
4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7126118
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
4-[(3S)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145849
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
4-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145869
5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2916506
4-[3-[4-(3-hydroxypropoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazole-2-carbonyl]benzenesulfonamide
CID 177491611
1-[(3R)-5-(3-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96543189
1-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7186114

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid (CID 16729240) is 2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid is COc1cc(C2=NN(C(N)=O)C(c3ccc([N+](=O)[O-])cc3)C2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid?
The InChIKey is AUZHNSJTZKSTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O7/c1-29-17-8-12(4-7-16(17)30-10-18(24)25)14-9-15(22(21-14)19(20)26)11-2-5-13(6-3-11)23(27)28/h2-8,15H,9-10H2,1H3,(H2,20,26)(H,24,25).
What are the key properties of 2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid?
2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid has a molecular weight of 414.37 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-carbamoyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 16729240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).