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

C22H25N3O3 — CID 119245404

IUPAC2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)c1cc(C(=O)NCC(Cc2ccc3ccccc3c2)C(=O)O)n(C)n1
InChIInChI=1S/C22H25N3O3/c1-14(2)19-12-20(25(3)24-19)21(26)23-13-18(22(27)28)11-15-8-9-16-6-4-5-7-17(16)10-15/h4-10,12,14,18H,11,13H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyYERDVTCVIJFXLN-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.37
Rot. Bonds7

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

2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid (PubChem CID 119245404) 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-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
PubChem CID119245404
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)c1cc(C(=O)NCC(Cc2ccc3ccccc3c2)C(=O)O)n(C)n1
InChIInChI=1S/C22H25N3O3/c1-14(2)19-12-20(25(3)24-19)21(26)23-13-18(22(27)28)11-15-8-9-16-6-4-5-7-17(16)10-15/h4-10,12,14,18H,11,13H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyYERDVTCVIJFXLN-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-1-ylpropanoic acid
CID 119245542
2-(naphthalen-2-ylmethyl)-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119245426
(2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 97234505
2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 120527157
(2S)-2-benzyl-3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid
CID 124695907
(2R)-2-[(furan-3-carbonylamino)methyl]-3-naphthalen-2-ylpropanoic acid
CID 97324644
2-[[[2-(4-acetamidophenyl)acetyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 122146595
2-[(2,4-dimethylpent-4-enoylamino)methyl]-3-naphthalen-2-ylpropanoic acid
CID 120687756
2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245465
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
2-(naphthalen-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoic acid
CID 119245485
2-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245413

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid (CID 119245404) is 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid is CC(C)c1cc(C(=O)NCC(Cc2ccc3ccccc3c2)C(=O)O)n(C)n1.
What is the InChIKey of 2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is YERDVTCVIJFXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14(2)19-12-20(25(3)24-19)21(26)23-13-18(22(27)28)11-15-8-9-16-6-4-5-7-17(16)10-15/h4-10,12,14,18H,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-2-ylpropanoic acid?
2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-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-2-ylpropanoic acid is sourced from PubChem (CID 119245404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).