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

C13H21N3O3 — CID 61349459

IUPAC2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-9(2)13(3,12(18)19)5-11(17)14-6-10-7-15-16(4)8-10/h7-9H,5-6H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyDBTQRCLXWMSCDQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.17
Rot. Bonds6

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

2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 61349459) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID61349459
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-9(2)13(3,12(18)19)5-11(17)14-6-10-7-15-16(4)8-10/h7-9H,5-6H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyDBTQRCLXWMSCDQ-UHFFFAOYSA-N
XLogP1.17
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912
2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60952592
2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 65301891
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 103498022
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569715
tert-butyl N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamate
CID 169192537
2-methyl-2-[methyl-[(1-methylpyrazol-4-yl)methylcarbamoyl]amino]propanoic acid
CID 62820296
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethoxy]acetic acid
CID 61350617
4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 62537418
4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 170168595
2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 65265166
(2R)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
CID 104903310

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid (CID 61349459) is 2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCc1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is DBTQRCLXWMSCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)13(3,12(18)19)5-11(17)14-6-10-7-15-16(4)8-10/h7-9H,5-6H2,1-4H3,(H,14,17)(H,18,19).
What are the key properties of 2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 61349459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).