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

C13H21N3O3 — CID 43356469

IUPAC2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Cc1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-5-7(2)12(13(18)19)14-11(17)6-10-8(3)15-16-9(10)4/h7,12H,5-6H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyXCMTUKUBRGSVOJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.18
Rot. Bonds6

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

2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 43356469) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID43356469
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Cc1c(C)n[nH]c1C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-5-7(2)12(13(18)19)14-11(17)6-10-8(3)15-16-9(10)4/h7,12H,5-6H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyXCMTUKUBRGSVOJ-UHFFFAOYSA-N
XLogP1.18
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.18
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-methylpentanoic acid?
The IUPAC name of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylpentanoic acid (CID 43356469) is 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)Cc1c(C)n[nH]c1C)C(=O)O.
What is the InChIKey of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is XCMTUKUBRGSVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-7(2)12(13(18)19)14-11(17)6-10-8(3)15-16-9(10)4/h7,12H,5-6H2,1-4H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylpentanoic acid?
2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.18, 6 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-methylpentanoic acid is sourced from PubChem (CID 43356469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).