2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid

C12H19N3O3 — CID 43354032

IUPAC2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCc1n[nH]c(C)c1CC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H19N3O3/c1-6(2)11(12(17)18)13-10(16)5-9-7(3)14-15-8(9)4/h6,11H,5H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyQBTCOHZGMSFPSF-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.79
Rot. Bonds5

About 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid

2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 43354032) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID43354032
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCc1n[nH]c(C)c1CC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C12H19N3O3/c1-6(2)11(12(17)18)13-10(16)5-9-7(3)14-15-8(9)4/h6,11H,5H2,1-4H3,(H,13,16)(H,14,15)(H,17,18)
InChIKeyQBTCOHZGMSFPSF-UHFFFAOYSA-N
XLogP0.79
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid (CID 43354032) is 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid is Cc1n[nH]c(C)c1CC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is QBTCOHZGMSFPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-6(2)11(12(17)18)13-10(16)5-9-7(3)14-15-8(9)4/h6,11H,5H2,1-4H3,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 43354032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).