2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid

C20H20N4O5 — CID 119245507

IUPAC2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)NCC(Cc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C20H20N4O5/c25-19(7-8-23-13-18(12-22-23)24(28)29)21-11-17(20(26)27)10-14-5-6-15-3-1-2-4-16(15)9-14/h1-6,9,12-13,17H,7-8,10-11H2,(H,21,25)(H,26,27)
InChIKeyNTVARZXNYLWRAL-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.39
Rot. Bonds9

About 2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid

2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid (PubChem CID 119245507) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
PubChem CID119245507
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)NCC(Cc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C20H20N4O5/c25-19(7-8-23-13-18(12-22-23)24(28)29)21-11-17(20(26)27)10-14-5-6-15-3-1-2-4-16(15)9-14/h1-6,9,12-13,17H,7-8,10-11H2,(H,21,25)(H,26,27)
InChIKeyNTVARZXNYLWRAL-UHFFFAOYSA-N
XLogP2.39
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.39
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

2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
CID 119243383
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 111451400
3-(4-nitropyrazol-1-yl)-N-(3-phenylprop-2-enyl)propanamide
CID 154748564
3-(4-nitropyrazol-1-yl)-N-[(2S)-1,1,1-trifluoro-4-phenylbutan-2-yl]propanamide
CID 97260556
2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243227
2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245404
2-[[[4-(4-bromothiophen-2-yl)-4-oxobutanoyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 166378054
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
2-(naphthalen-2-ylmethyl)-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119245426
(2R)-2-[(furan-3-carbonylamino)methyl]-3-naphthalen-2-ylpropanoic acid
CID 97324644
N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 60573937

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid (CID 119245507) is 2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid is O=C(CCn1cc([N+](=O)[O-])cn1)NCC(Cc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is NTVARZXNYLWRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c25-19(7-8-23-13-18(12-22-23)24(28)29)21-11-17(20(26)27)10-14-5-6-15-3-1-2-4-16(15)9-14/h1-6,9,12-13,17H,7-8,10-11H2,(H,21,25)(H,26,27).
What are the key properties of 2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid?
2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 396.40 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylmethyl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119245507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).