2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid

C11H16N4O2 — CID 55241331

IUPAC2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C1=C(C(=NN1C)C)C#N
InChIInChI=1S/C11H16N4O2/c1-5-9(11(16)17)14(3)10-8(6-12)7(2)13-15(10)4/h9H,5H2,1-4H3,(H,16,17)
InChIKeyLENWBILEJKFFMJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.30
Rot. Bonds4

About 2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid

2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid (PubChem CID 55241331) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid
PubChem CID55241331
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C1=C(C(=NN1C)C)C#N
InChIInChI=1S/C11H16N4O2/c1-5-9(11(16)17)14(3)10-8(6-12)7(2)13-15(10)4/h9H,5H2,1-4H3,(H,16,17)
InChIKeyLENWBILEJKFFMJ-UHFFFAOYSA-N
XLogP1.30
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity338

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Cyano-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63758694
2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258738
2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798360
2-(5-Amino-4-cyano-3-methylpyrazol-1-yl)propanoic acid
CID 124108998
Tert-butyl 2-(5-amino-4-cyano-3-methylpyrazol-1-yl)propanoate
CID 124109096
5-[2-Cyanoethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 54998540
2-[1-(4-Cyano-1,3-dimethylpyrazol-5-yl)piperidin-2-yl]acetic acid
CID 55241135
2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid
CID 55241330
4-[(4-Cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid
CID 55241520
2-[(4-Carbamoyl-1,3-dimethylpyrazol-5-yl)-methylamino]propanoic acid
CID 55241521
2-[(4-Carbamoyl-1,3-dimethylpyrazol-5-yl)-ethylamino]-2-methylpropanoic acid
CID 55241712
2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-(2-methylpropyl)amino]acetic acid
CID 55241714

Frequently Asked Questions

What is the IUPAC name of 2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid?
The IUPAC name of 2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid (CID 55241331) is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid.
What is the SMILES notation for 2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid?
The canonical SMILES for 2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid is CCC(C(=O)O)N(C)C1=C(C(=NN1C)C)C#N.
What is the InChIKey of 2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid?
The InChIKey is LENWBILEJKFFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-5-9(11(16)17)14(3)10-8(6-12)7(2)13-15(10)4/h9H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid?
2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid is sourced from PubChem (CID 55241331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).