2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid

C12H19N3O3 — CID 113286030

IUPAC2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cn(C)nc1C
InChIInChI=1S/C12H19N3O3/c1-5-8(2)15(7-11(16)17)12(18)10-6-14(4)13-9(10)3/h6,8H,5,7H2,1-4H3,(H,16,17)
InChIKeyMFCMPBHBUUYOGU-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.05
Rot. Bonds5

About 2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid

2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid (PubChem CID 113286030) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid
PubChem CID113286030
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cn(C)nc1C
InChIInChI=1S/C12H19N3O3/c1-5-8(2)15(7-11(16)17)12(18)10-6-14(4)13-9(10)3/h6,8H,5,7H2,1-4H3,(H,16,17)
InChIKeyMFCMPBHBUUYOGU-UHFFFAOYSA-N
XLogP1.05
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 103790605
N-(1-hydroxypropan-2-yl)-N,1,3-trimethylpyrazole-4-carboxamide
CID 103846922
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 112671622
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
N-(2-hydroxypropyl)-N,1,3-trimethylpyrazole-4-carboxamide
CID 103747215
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
2-[butan-2-yl-(6-methylpyridine-3-carbonyl)amino]acetic acid
CID 60830074
2-[(1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]acetic acid
CID 83095079
3-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]pentanoic acid
CID 102801321
2-[butan-2-yl(pyrazolo[1,5-a]pyridine-3-carbonyl)amino]acetic acid
CID 103826055
2-[butan-2-yl-(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]acetic acid
CID 119955110
2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid
CID 54925865

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid (CID 113286030) is 2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cn(C)nc1C.
What is the InChIKey of 2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid?
The InChIKey is MFCMPBHBUUYOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-5-8(2)15(7-11(16)17)12(18)10-6-14(4)13-9(10)3/h6,8H,5,7H2,1-4H3,(H,16,17).
What are the key properties of 2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid?
2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(1,3-dimethylpyrazole-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 113286030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).