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

C10H14N4O3 — CID 81078406

IUPAC2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid
SMILESCOCC(Nc1c(C#N)c(C)nn1C)C(=O)O
InChIInChI=1S/C10H14N4O3/c1-6-7(4-11)9(14(2)13-6)12-8(5-17-3)10(15)16/h8,12H,5H2,1-3H3,(H,15,16)
InChIKeyHPYAZLXDNABWGY-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.11
Rot. Bonds5

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

2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid (PubChem CID 81078406) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid
PubChem CID81078406
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid
SMILESCOCC(Nc1c(C#N)c(C)nn1C)C(=O)O
InChIInChI=1S/C10H14N4O3/c1-6-7(4-11)9(14(2)13-6)12-8(5-17-3)10(15)16/h8,12H,5H2,1-3H3,(H,15,16)
InChIKeyHPYAZLXDNABWGY-UHFFFAOYSA-N
XLogP0.11
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid (CID 81078406) is 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid is COCC(Nc1c(C#N)c(C)nn1C)C(=O)O.
What is the InChIKey of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid?
The InChIKey is HPYAZLXDNABWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-6-7(4-11)9(14(2)13-6)12-8(5-17-3)10(15)16/h8,12H,5H2,1-3H3,(H,15,16).
What are the key properties of 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid?
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid has a molecular weight of 238.25 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81078406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).