2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid

C12H21N3O2 — CID 103004732

IUPAC2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
SMILESCCC(C)N(CCc1ccnn1C)CC(=O)O
InChIInChI=1S/C12H21N3O2/c1-4-10(2)15(9-12(16)17)8-6-11-5-7-13-14(11)3/h5,7,10H,4,6,8-9H2,1-3H3,(H,16,17)
InChIKeyZRNAOBASGCTLAR-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.15
Rot. Bonds7

About 2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid

2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid (PubChem CID 103004732) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
PubChem CID103004732
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
SMILESCCC(C)N(CCc1ccnn1C)CC(=O)O
InChIInChI=1S/C12H21N3O2/c1-4-10(2)15(9-12(16)17)8-6-11-5-7-13-14(11)3/h5,7,10H,4,6,8-9H2,1-3H3,(H,16,17)
InChIKeyZRNAOBASGCTLAR-UHFFFAOYSA-N
XLogP1.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
CID 103004737
2-[2-(2-methylpyrazol-3-yl)ethyl-propan-2-ylamino]ethanol
CID 103014020
2-[carboxymethyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
CID 106758956
3-[3-(2-methylpyrazol-3-yl)propanoyl-propan-2-ylamino]propanoic acid
CID 120520177
2-[cyclopentyl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
CID 103004720
4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103024188
2-[(2-methylpyrazol-3-yl)methyl]butanoic acid
CID 83828502
2-methyl-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005024
4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid
CID 65058245
2-N-methyl-2-N-[2-(2-methylpyrazol-3-yl)ethyl]propane-1,2-diamine
CID 103015452
11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
(2R)-2-[2-(2-methylpyrazol-3-yl)ethoxy]propanoic acid
CID 102999451

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid (CID 103004732) is 2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid is CCC(C)N(CCc1ccnn1C)CC(=O)O.
What is the InChIKey of 2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid?
The InChIKey is ZRNAOBASGCTLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-10(2)15(9-12(16)17)8-6-11-5-7-13-14(11)3/h5,7,10H,4,6,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid?
2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid has a molecular weight of 239.32 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 103004732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).