2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid

C21H29N3O3 — CID 119196717

IUPAC2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C21H29N3O3/c1-15(2)12-24-17(4)19(16(3)22-24)10-11-20(25)23(14-21(26)27)13-18-8-6-5-7-9-18/h5-9,15H,10-14H2,1-4H3,(H,26,27)
InChIKeyUQWQGIFZLKBXGK-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.20
Rot. Bonds9

About 2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid

2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid (PubChem CID 119196717) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid
PubChem CID119196717
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C21H29N3O3/c1-15(2)12-24-17(4)19(16(3)22-24)10-11-20(25)23(14-21(26)27)13-18-8-6-5-7-9-18/h5-9,15H,10-14H2,1-4H3,(H,26,27)
InChIKeyUQWQGIFZLKBXGK-UHFFFAOYSA-N
XLogP3.20
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl-ethylamino]methyl]-N,N-dimethylbenzamide
CID 56510894
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 55427279
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethyl-N-(2-methylphenyl)propanamide
CID 52564198
N-benzyl-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-morpholin-4-ylpropan-2-yl)propanamide
CID 56500316
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 55981169
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 51237530
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)propanamide
CID 55594630
2-[2-methylpropyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
CID 62032074
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide
CID 31983220
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(N-methylanilino)ethyl]propanamide
CID 31688293
2-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]-2-phenylbutanoic acid
CID 119201652
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]propanamide
CID 52663082

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid (CID 119196717) is 2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid is Cc1nn(CC(C)C)c(C)c1CCC(=O)N(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid?
The InChIKey is UQWQGIFZLKBXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15(2)12-24-17(4)19(16(3)22-24)10-11-20(25)23(14-21(26)27)13-18-8-6-5-7-9-18/h5-9,15H,10-14H2,1-4H3,(H,26,27).
What are the key properties of 2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid?
2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid has a molecular weight of 371.48 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]amino]acetic acid is sourced from PubChem (CID 119196717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).