3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid

C12H21N3O2 — CID 79595998

IUPAC3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1cnn(C)c1C)C(C)CC(=O)O
InChIInChI=1S/C12H21N3O2/c1-5-15(9(2)6-12(16)17)8-11-7-13-14(4)10(11)3/h7,9H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyBJKRSXGCINBGHU-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.41
Rot. Bonds6

About 3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid

3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid (PubChem CID 79595998) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid
PubChem CID79595998
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1cnn(C)c1C)C(C)CC(=O)O
InChIInChI=1S/C12H21N3O2/c1-5-15(9(2)6-12(16)17)8-11-7-13-14(4)10(11)3/h7,9H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyBJKRSXGCINBGHU-UHFFFAOYSA-N
XLogP1.41
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carboxymethyl-[(1,5-dimethylpyrazol-4-yl)methyl]amino]acetic acid
CID 79596439
3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid
CID 65060655
4-(1,5-dimethylpyrazol-4-yl)-3-methyl-4-oxobutanoic acid
CID 79584024
(3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid
CID 79583983
3-(dimethylamino)-3-(1,5-dimethylpyrazol-4-yl)propanoic acid
CID 79595015
3-[ethyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]butanoic acid
CID 62828358
3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
CID 65060850
3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid
CID 65060942
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methylmethanesulfonamide
CID 22771483
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid
CID 103186224
4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 106037879
3-[(2-ethoxyphenyl)methyl-ethylamino]butanoic acid
CID 55122799

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid (CID 79595998) is 3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid is CCN(Cc1cnn(C)c1C)C(C)CC(=O)O.
What is the InChIKey of 3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid?
The InChIKey is BJKRSXGCINBGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-15(9(2)6-12(16)17)8-11-7-13-14(4)10(11)3/h7,9H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of 3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid?
3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dimethylpyrazol-4-yl)methyl-ethylamino]butanoic acid is sourced from PubChem (CID 79595998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).