2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid

C13H21N3O3 — CID 54896845

IUPAC2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCc1[nH]ncc1CNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C13H21N3O3/c1-8(2)13(4,12(18)19)5-11(17)14-6-10-7-15-16-9(10)3/h7-8H,5-6H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyXMXAOACHRPHBGU-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.47
Rot. Bonds6

About 2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid

2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 54896845) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID54896845
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCc1[nH]ncc1CNC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C13H21N3O3/c1-8(2)13(4,12(18)19)5-11(17)14-6-10-7-15-16-9(10)3/h7-8H,5-6H2,1-4H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyXMXAOACHRPHBGU-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 65302432
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
CID 60767372
2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82821092
2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569662
2-methyl-2-[[2-(5-methyl-1H-pyrazol-4-yl)acetyl]amino]propanoic acid
CID 110836972
3,3,3-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)propanamide
CID 103310272
(2R)-2-amino-3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
CID 79013070
2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pentanamide
CID 60767988
(2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982755
2-methyl-2-(methylamino)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 62846720
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 61349459
2-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylpropanamide
CID 62487194

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid (CID 54896845) is 2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid is Cc1[nH]ncc1CNC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is XMXAOACHRPHBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8(2)13(4,12(18)19)5-11(17)14-6-10-7-15-16-9(10)3/h7-8H,5-6H2,1-4H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 54896845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).