4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid

C10H12N4O4 — CID 110481763

IUPAC4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid
SMILESN#Cc1cnn(CCO)c1NC(=O)CCC(=O)O
InChIInChI=1S/C10H12N4O4/c11-5-7-6-12-14(3-4-15)10(7)13-8(16)1-2-9(17)18/h6,15H,1-4H2,(H,13,16)(H,17,18)
InChIKeyATTMOEPYZUDUJE-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.45
Rot. Bonds6

About 4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid

4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid (PubChem CID 110481763) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid
PubChem CID110481763
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid
SMILESN#Cc1cnn(CCO)c1NC(=O)CCC(=O)O
InChIInChI=1S/C10H12N4O4/c11-5-7-6-12-14(3-4-15)10(7)13-8(16)1-2-9(17)18/h6,15H,1-4H2,(H,13,16)(H,17,18)
InChIKeyATTMOEPYZUDUJE-UHFFFAOYSA-N
XLogP-0.45
TPSA128.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid (CID 110481763) is 4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid is N#Cc1cnn(CCO)c1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid?
The InChIKey is ATTMOEPYZUDUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c11-5-7-6-12-14(3-4-15)10(7)13-8(16)1-2-9(17)18/h6,15H,1-4H2,(H,13,16)(H,17,18).
What are the key properties of 4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid?
4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid has a molecular weight of 252.23 g/mol, XLogP of -0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyano-1-(2-hydroxyethyl)pyrazol-5-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 110481763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).