4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid

C12H21N3O2 — CID 65058245

IUPAC4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1ccnn1C
InChIInChI=1S/C12H21N3O2/c1-10(2)15(8-4-5-12(16)17)9-11-6-7-13-14(11)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyCCVNWMBUFORBKF-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.50
Rot. Bonds7

About 4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid

4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 65058245) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid
PubChem CID65058245
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)Cc1ccnn1C
InChIInChI=1S/C12H21N3O2/c1-10(2)15(8-4-5-12(16)17)9-11-6-7-13-14(11)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyCCVNWMBUFORBKF-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-methylpyrazol-3-yl)propanoyl-propan-2-ylamino]propanoic acid
CID 120520177
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid
CID 65059465
3-[(2-methylpyrazole-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 54926839
4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60833315
4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]butan-2-ol
CID 115883105
2-methyl-3-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]propanoic acid
CID 65067288
2-[butan-2-yl-[2-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
CID 103004732
4-[(2-methylpyrazol-3-yl)methylsulfamoyl]butanoic acid
CID 63302413
5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid
CID 82848263
2-[2-(2-methylpyrazol-3-yl)ethyl-propan-2-ylamino]ethanol
CID 103014020

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid (CID 65058245) is 4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)Cc1ccnn1C.
What is the InChIKey of 4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is CCVNWMBUFORBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-10(2)15(8-4-5-12(16)17)9-11-6-7-13-14(11)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid?
4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 65058245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).