2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid

C14H24N4O3 — CID 107474760

IUPAC2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCc1nn(C)cc1NC(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H24N4O3/c1-9-11(8-18(5)17-9)16-13(21)15-7-10(12(19)20)6-14(2,3)4/h8,10H,6-7H2,1-5H3,(H,19,20)(H2,15,16,21)
InChIKeyXKKFPMBSOBEQOF-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.99
Rot. Bonds5

About 2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid

2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107474760) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107474760
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCc1nn(C)cc1NC(=O)NCC(CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H24N4O3/c1-9-11(8-18(5)17-9)16-13(21)15-7-10(12(19)20)6-14(2,3)4/h8,10H,6-7H2,1-5H3,(H,19,20)(H2,15,16,21)
InChIKeyXKKFPMBSOBEQOF-UHFFFAOYSA-N
XLogP1.99
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid (CID 107474760) is 2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid is Cc1nn(C)cc1NC(=O)NCC(CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is XKKFPMBSOBEQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-9-11(8-18(5)17-9)16-13(21)15-7-10(12(19)20)6-14(2,3)4/h8,10H,6-7H2,1-5H3,(H,19,20)(H2,15,16,21).
What are the key properties of 2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107474760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).