2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid

C18H22N4O5 — CID 119201944

IUPAC2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)CCn1nc(C)c([N+](=O)[O-])c1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H22N4O5/c1-4-18(17(24)25,14-8-6-5-7-9-14)19-15(23)10-11-21-13(3)16(22(26)27)12(2)20-21/h5-9H,4,10-11H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyFGUGFWKLZNOMCI-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.30
Rot. Bonds8

About 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid

2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid (PubChem CID 119201944) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid
PubChem CID119201944
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)CCn1nc(C)c([N+](=O)[O-])c1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H22N4O5/c1-4-18(17(24)25,14-8-6-5-7-9-14)19-15(23)10-11-21-13(3)16(22(26)27)12(2)20-21/h5-9H,4,10-11H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyFGUGFWKLZNOMCI-UHFFFAOYSA-N
XLogP2.30
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 119529652
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid
CID 119201652
2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242165
3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid
CID 119191397
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19557805
N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
CID 4988281
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methylpyrimidin-2-yl)propanamide
CID 154755562
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]propanamide
CID 111482319

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid?
The IUPAC name of 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid (CID 119201944) is 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid is CCC(NC(=O)CCn1nc(C)c([N+](=O)[O-])c1C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid?
The InChIKey is FGUGFWKLZNOMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-4-18(17(24)25,14-8-6-5-7-9-14)19-15(23)10-11-21-13(3)16(22(26)27)12(2)20-21/h5-9H,4,10-11H2,1-3H3,(H,19,23)(H,24,25).
What are the key properties of 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid?
2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid has a molecular weight of 374.40 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid is sourced from PubChem (CID 119201944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).