2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid

C22H19N3O10 — CID 169388800

IUPAC2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid
SMILESCOC(=O)c1c(-c2cc([N+](=O)[O-])cc(OC)c2OCC(=O)O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H19N3O10/c1-32-15-10-13(25(30)31)9-14(20(15)35-11-16(26)27)18-17(21(28)33-2)19(22(29)34-3)24(23-18)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyQSQVVUGPRGVJRH-UHFFFAOYSA-N
MW485.41 g/mol
LogP2.49
Rot. Bonds9

About 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid

2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid (PubChem CID 169388800) has the molecular formula C22H19N3O10 and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid
PubChem CID169388800
Molecular FormulaC22H19N3O10
Molecular Weight485.41 g/mol
Exact Mass485.11
IUPAC Name2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid
SMILESCOC(=O)c1c(-c2cc([N+](=O)[O-])cc(OC)c2OCC(=O)O)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H19N3O10/c1-32-15-10-13(25(30)31)9-14(20(15)35-11-16(26)27)18-17(21(28)33-2)19(22(29)34-3)24(23-18)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyQSQVVUGPRGVJRH-UHFFFAOYSA-N
XLogP2.49
TPSA169.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389167
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 169389365
dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387640
dimethyl 3-[5-nitro-2-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389759
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-4-chlorophenoxy]acetic acid
CID 169388712
dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388827
dimethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388076
dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388292
dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388215
dimethyl 3-[2-(2-methylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387677
dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389355
dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389400

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid?
The IUPAC name of 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid (CID 169388800) is 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid is COC(=O)c1c(-c2cc([N+](=O)[O-])cc(OC)c2OCC(=O)O)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid?
The InChIKey is QSQVVUGPRGVJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O10/c1-32-15-10-13(25(30)31)9-14(20(15)35-11-16(26)27)18-17(21(28)33-2)19(22(29)34-3)24(23-18)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid?
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid has a molecular weight of 485.41 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid is sourced from PubChem (CID 169388800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).