2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid

C14H23N3O3 — CID 60952592

IUPAC2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(C)Cc1cnn(C)c1)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-10(2)14(3,13(19)20)6-12(18)16(4)8-11-7-15-17(5)9-11/h7,9-10H,6,8H2,1-5H3,(H,19,20)
InChIKeyJHSFIDSSAPCFCV-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.52
Rot. Bonds6

About 2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid

2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 60952592) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID60952592
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N(C)Cc1cnn(C)c1)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-10(2)14(3,13(19)20)6-12(18)16(4)8-11-7-15-17(5)9-11/h7,9-10H,6,8H2,1-5H3,(H,19,20)
InChIKeyJHSFIDSSAPCFCV-UHFFFAOYSA-N
XLogP1.52
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid (CID 60952592) is 2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)N(C)Cc1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is JHSFIDSSAPCFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(2)14(3,13(19)20)6-12(18)16(4)8-11-7-15-17(5)9-11/h7,9-10H,6,8H2,1-5H3,(H,19,20).
What are the key properties of 2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 60952592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).