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

C14H22N4O2 — CID 107475011

IUPAC2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCc1nn(C)c(NCC(CC(C)(C)C)C(=O)O)c1C#N
InChIInChI=1S/C14H22N4O2/c1-9-11(7-15)12(18(5)17-9)16-8-10(13(19)20)6-14(2,3)4/h10,16H,6,8H2,1-5H3,(H,19,20)
InChIKeyIMHQDZFOKRQBHO-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.15
Rot. Bonds5

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

2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107475011) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107475011
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCc1nn(C)c(NCC(CC(C)(C)C)C(=O)O)c1C#N
InChIInChI=1S/C14H22N4O2/c1-9-11(7-15)12(18(5)17-9)16-8-10(13(19)20)6-14(2,3)4/h10,16H,6,8H2,1-5H3,(H,19,20)
InChIKeyIMHQDZFOKRQBHO-UHFFFAOYSA-N
XLogP2.15
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.15
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]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid (CID 107475011) is 2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid is Cc1nn(C)c(NCC(CC(C)(C)C)C(=O)O)c1C#N.
What is the InChIKey of 2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is IMHQDZFOKRQBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-9-11(7-15)12(18(5)17-9)16-8-10(13(19)20)6-14(2,3)4/h10,16H,6,8H2,1-5H3,(H,19,20).
What are the key properties of 2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid?
2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 278.36 g/mol, XLogP of 2.15, 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]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107475011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).