2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid

C22H25N3O3 — CID 119245542

IUPAC2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)c1cc(C(=O)NCC(Cc2cccc3ccccc23)C(=O)O)n(C)n1
InChIInChI=1S/C22H25N3O3/c1-14(2)19-12-20(25(3)24-19)21(26)23-13-17(22(27)28)11-16-9-6-8-15-7-4-5-10-18(15)16/h4-10,12,14,17H,11,13H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyIIGXIUFBJYCUIV-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.37
Rot. Bonds7

About 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid

2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid (PubChem CID 119245542) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
PubChem CID119245542
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)c1cc(C(=O)NCC(Cc2cccc3ccccc23)C(=O)O)n(C)n1
InChIInChI=1S/C22H25N3O3/c1-14(2)19-12-20(25(3)24-19)21(26)23-13-17(22(27)28)11-16-9-6-8-15-7-4-5-10-18(15)16/h4-10,12,14,17H,11,13H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyIIGXIUFBJYCUIV-UHFFFAOYSA-N
XLogP3.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245404
2-[[(1,4-dimethylpyrazole-3-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 167979022
2-[[[5-(difluoromethyl)-1-methyltriazole-4-carbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 167889824
2-[(3-methylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245641
2-[(2-methylsulfanylpropanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245630
2-[(2,2-dimethylbutanoylamino)methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245534
2-[[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245564
2-[[2-(2,2-dimethylpropanoylamino)propanoylamino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245517
(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid
CID 124695907
2-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid
CID 119245551
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 111565456
2-(naphthalen-2-ylmethyl)-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119245426

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid (CID 119245542) is 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid is CC(C)c1cc(C(=O)NCC(Cc2cccc3ccccc23)C(=O)O)n(C)n1.
What is the InChIKey of 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is IIGXIUFBJYCUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14(2)19-12-20(25(3)24-19)21(26)23-13-17(22(27)28)11-16-9-6-8-15-7-4-5-10-18(15)16/h4-10,12,14,17H,11,13H2,1-3H3,(H,23,26)(H,27,28).
What are the key properties of 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid?
2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 379.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 119245542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).