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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Related Compounds

2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid
CID 82820708
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 61349459
2-[methyl-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]acetic acid
CID 61440246
2-amino-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 61265030
(2R)-2-amino-N,3,3-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 103929109
3-amino-N,2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide;dihydrochloride
CID 119834041
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
2-cyano-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 61442217
4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61040689
(4S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-pyrrolidin-1-ylpentanamide
CID 126426485
3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 61439818
2-amino-N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide;dihydrochloride
CID 119834029

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).