3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid

C21H24N4O3 — CID 120701310

IUPAC3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid
SMILESCc1ccc(C)n1-c1c(C(=O)NCC(C)(C(=O)O)c2ccccc2)cnn1C
InChIInChI=1S/C21H24N4O3/c1-14-10-11-15(2)25(14)19-17(12-23-24(19)4)18(26)22-13-21(3,20(27)28)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3,(H,22,26)(H,27,28)
InChIKeyLEJMABXZQLDVBE-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.60
Rot. Bonds6

About 3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid

3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid (PubChem CID 120701310) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid
PubChem CID120701310
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid
SMILESCc1ccc(C)n1-c1c(C(=O)NCC(C)(C(=O)O)c2ccccc2)cnn1C
InChIInChI=1S/C21H24N4O3/c1-14-10-11-15(2)25(14)19-17(12-23-24(19)4)18(26)22-13-21(3,20(27)28)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3,(H,22,26)(H,27,28)
InChIKeyLEJMABXZQLDVBE-UHFFFAOYSA-N
XLogP2.60
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid with MolForge

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Related Compounds

5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrazole-4-carboxamide
CID 126797463
3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-2-phenylpropanoic acid
CID 122108747
3-[(2,4-dimethylpyrimidine-5-carbonyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701052
5-(2,5-dimethylpyrrol-1-yl)-N-(4-hydroxy-2-methylpentyl)-1-methylpyrazole-4-carboxamide
CID 111447298
3-[(2-ethylbenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701661
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide
CID 94635076
2-methyl-3-[(1-methylpyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
CID 120701236
2,2-dimethyl-3-[(1-methyl-5-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 120528001
2-methyl-3-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]-2-phenylpropanoic acid
CID 120701441
5-(2,5-dimethylpyrrol-1-yl)-1-methyl-N-(2-methylquinolin-4-yl)pyrazole-4-carboxamide
CID 75526259
5-(2,5-dimethylpyrrol-1-yl)-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 111486355
3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid (CID 120701310) is 3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid is Cc1ccc(C)n1-c1c(C(=O)NCC(C)(C(=O)O)c2ccccc2)cnn1C.
What is the InChIKey of 3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid?
The InChIKey is LEJMABXZQLDVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-10-11-15(2)25(14)19-17(12-23-24(19)4)18(26)22-13-21(3,20(27)28)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3,(H,22,26)(H,27,28).
What are the key properties of 3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid?
3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid has a molecular weight of 380.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carbonyl]amino]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 120701310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).