2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid

C14H21F2N3O3 — CID 75428917

IUPAC2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)Cc1c(C)nn(C(F)F)c1C)C(=O)O
InChIInChI=1S/C14H21F2N3O3/c1-5-6-14(4,12(21)22)17-11(20)7-10-8(2)18-19(9(10)3)13(15)16/h13H,5-7H2,1-4H3,(H,17,20)(H,21,22)
InChIKeyDHKIKJSUMVIXRC-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.20
Rot. Bonds7

About 2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid

2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid (PubChem CID 75428917) has the molecular formula C14H21F2N3O3 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid
PubChem CID75428917
Molecular FormulaC14H21F2N3O3
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Name2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)Cc1c(C)nn(C(F)F)c1C)C(=O)O
InChIInChI=1S/C14H21F2N3O3/c1-5-6-14(4,12(21)22)17-11(20)7-10-8(2)18-19(9(10)3)13(15)16/h13H,5-7H2,1-4H3,(H,17,20)(H,21,22)
InChIKeyDHKIKJSUMVIXRC-UHFFFAOYSA-N
XLogP2.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid (CID 75428917) is 2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)Cc1c(C)nn(C(F)F)c1C)C(=O)O.
What is the InChIKey of 2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid?
The InChIKey is DHKIKJSUMVIXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O3/c1-5-6-14(4,12(21)22)17-11(20)7-10-8(2)18-19(9(10)3)13(15)16/h13H,5-7H2,1-4H3,(H,17,20)(H,21,22).
What are the key properties of 2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid?
2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid has a molecular weight of 317.34 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 75428917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).