4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid

C18H22N4O6 — CID 120689207

IUPAC4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
SMILESCC(C)(C)OCCC(NC(=O)c1ccn(-c2ccccc2[N+](=O)[O-])n1)C(=O)O
InChIInChI=1S/C18H22N4O6/c1-18(2,3)28-11-9-13(17(24)25)19-16(23)12-8-10-21(20-12)14-6-4-5-7-15(14)22(26)27/h4-8,10,13H,9,11H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyMOYZVGNNHPESNG-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.17
Rot. Bonds8

About 4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid

4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid (PubChem CID 120689207) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
PubChem CID120689207
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
SMILESCC(C)(C)OCCC(NC(=O)c1ccn(-c2ccccc2[N+](=O)[O-])n1)C(=O)O
InChIInChI=1S/C18H22N4O6/c1-18(2,3)28-11-9-13(17(24)25)19-16(23)12-8-10-21(20-12)14-6-4-5-7-15(14)22(26)27/h4-8,10,13H,9,11H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyMOYZVGNNHPESNG-UHFFFAOYSA-N
XLogP2.17
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.17
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

4-methoxy-2-[(1-phenylpyrazole-3-carbonyl)amino]butanoic acid
CID 120702722
4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120703063
N-(1-hydroxy-3-methylpentan-3-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 110002007
N-(2-amino-2-oxoethyl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 64590610
1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 64590411
(2R)-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 107562752
N-[(1-hydroxycyclohexyl)methyl]-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 111459399
2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533637
4-methyl-1-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120688303
(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119361349
N-(3-methylisoquinolin-1-yl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 166393655
2-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533670

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid (CID 120689207) is 4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid is CC(C)(C)OCCC(NC(=O)c1ccn(-c2ccccc2[N+](=O)[O-])n1)C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
The InChIKey is MOYZVGNNHPESNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-18(2,3)28-11-9-13(17(24)25)19-16(23)12-8-10-21(20-12)14-6-4-5-7-15(14)22(26)27/h4-8,10,13H,9,11H2,1-3H3,(H,19,23)(H,24,25).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid has a molecular weight of 390.40 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-2-[[1-(2-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 120689207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).