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

C12H18N4O2 — CID 63756790

IUPAC3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid
SMILESCCN(c1c(C#N)c(C)nn1C)C(C)CC(=O)O
InChIInChI=1S/C12H18N4O2/c1-5-16(8(2)6-11(17)18)12-10(7-13)9(3)14-15(12)4/h8H,5-6H2,1-4H3,(H,17,18)
InChIKeyHLTSHOUHUCTUBT-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.29
Rot. Bonds5

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

3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid (PubChem CID 63756790) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid
PubChem CID63756790
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid
SMILESCCN(c1c(C#N)c(C)nn1C)C(C)CC(=O)O
InChIInChI=1S/C12H18N4O2/c1-5-16(8(2)6-11(17)18)12-10(7-13)9(3)14-15(12)4/h8H,5-6H2,1-4H3,(H,17,18)
InChIKeyHLTSHOUHUCTUBT-UHFFFAOYSA-N
XLogP1.29
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid (CID 63756790) is 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid is CCN(c1c(C#N)c(C)nn1C)C(C)CC(=O)O.
What is the InChIKey of 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid?
The InChIKey is HLTSHOUHUCTUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-5-16(8(2)6-11(17)18)12-10(7-13)9(3)14-15(12)4/h8H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid?
3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]butanoic acid is sourced from PubChem (CID 63756790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).