2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid

C12H18N4O2 — CID 55241330

IUPAC2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid
SMILESCc1nn(C)c(NC(CC(C)C)C(=O)O)c1C#N
InChIInChI=1S/C12H18N4O2/c1-7(2)5-10(12(17)18)14-11-9(6-13)8(3)15-16(11)4/h7,10,14H,5H2,1-4H3,(H,17,18)
InChIKeyDGNBLLFLUNBCRV-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.51
Rot. Bonds5

About 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid

2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid (PubChem CID 55241330) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid
PubChem CID55241330
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid
SMILESCc1nn(C)c(NC(CC(C)C)C(=O)O)c1C#N
InChIInChI=1S/C12H18N4O2/c1-7(2)5-10(12(17)18)14-11-9(6-13)8(3)15-16(11)4/h7,10,14H,5H2,1-4H3,(H,17,18)
InChIKeyDGNBLLFLUNBCRV-UHFFFAOYSA-N
XLogP1.51
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid (CID 55241330) is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid is Cc1nn(C)c(NC(CC(C)C)C(=O)O)c1C#N.
What is the InChIKey of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid?
The InChIKey is DGNBLLFLUNBCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-7(2)5-10(12(17)18)14-11-9(6-13)8(3)15-16(11)4/h7,10,14H,5H2,1-4H3,(H,17,18).
What are the key properties of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid?
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-4-methylpentanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 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)amino]-4-methylpentanoic acid is sourced from PubChem (CID 55241330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).