3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid

C10H17N3O2 — CID 127020438

IUPAC3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid
SMILESCn1cc(NC(C(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C10H17N3O2/c1-10(2,3)8(9(14)15)12-7-5-11-13(4)6-7/h5-6,8,12H,1-4H3,(H,14,15)
InChIKeyNYSZDRCBAUVXIO-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.33
Rot. Bonds3

About 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid

3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid (PubChem CID 127020438) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid
PubChem CID127020438
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid
SMILESCn1cc(NC(C(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C10H17N3O2/c1-10(2,3)8(9(14)15)12-7-5-11-13(4)6-7/h5-6,8,12H,1-4H3,(H,14,15)
InChIKeyNYSZDRCBAUVXIO-UHFFFAOYSA-N
XLogP1.33
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 103927622
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 61198123
(2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
CID 61143521
3-methoxy-2-[(1-methylpyrazol-4-yl)amino]propanoic acid
CID 103256739
3-amino-2,2,3-trimethyl-N-(1-methylpyrazol-4-yl)butanamide
CID 65264942
3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 61439818
N-(2-methylbutan-2-yl)-2-[(1-methylpyrazol-4-yl)amino]propanamide
CID 79779147
1-methyl-N-propan-2-ylpyrazol-4-amine;hydrochloride
CID 155858284
methyl 2-methyl-3-[(1-methylpyrazol-4-yl)amino]butanoate
CID 79778645
2-[(1-methylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 61199626
N-carbamoyl-2-[(1-methylpyrazol-4-yl)amino]propanamide
CID 79778444
2-[3-methyl-3-[(1-methylpyrazol-4-yl)amino]butan-2-ylidene]propanedioic acid
CID 67744655

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid (CID 127020438) is 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid is Cn1cc(NC(C(=O)O)C(C)(C)C)cn1.
What is the InChIKey of 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid?
The InChIKey is NYSZDRCBAUVXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-10(2,3)8(9(14)15)12-7-5-11-13(4)6-7/h5-6,8,12H,1-4H3,(H,14,15).
What are the key properties of 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid?
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid is sourced from PubChem (CID 127020438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).