2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid

C20H18N4O6 — CID 19500613

IUPAC2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(C)cc(Oc2cc(NC(=O)c3cnn(CC(=O)O)c3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H18N4O6/c1-12-3-13(2)5-17(4-12)30-18-7-15(6-16(8-18)24(28)29)22-20(27)14-9-21-23(10-14)11-19(25)26/h3-10H,11H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyZVXUDPNSLGOYGX-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.54
Rot. Bonds7

About 2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid

2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500613) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500613
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(C)cc(Oc2cc(NC(=O)c3cnn(CC(=O)O)c3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H18N4O6/c1-12-3-13(2)5-17(4-12)30-18-7-15(6-16(8-18)24(28)29)22-20(27)14-9-21-23(10-14)11-19(25)26/h3-10H,11H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyZVXUDPNSLGOYGX-UHFFFAOYSA-N
XLogP3.54
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.54
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-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500742
1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502615
1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502619
3-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471361
4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496221
3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498216
2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492193
3-(4-chloropyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-methylpropanamide
CID 19570413
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555530
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 998366
3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19555529
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19525221

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19500613) is 2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid is Cc1cc(C)cc(Oc2cc(NC(=O)c3cnn(CC(=O)O)c3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is ZVXUDPNSLGOYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-12-3-13(2)5-17(4-12)30-18-7-15(6-16(8-18)24(28)29)22-20(27)14-9-21-23(10-14)11-19(25)26/h3-10H,11H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 410.39 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).