4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid

C13H18N4O2 — CID 80508019

IUPAC4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid
SMILESCCc1nnc(NCCCC(=O)O)c(C#N)c1CC
InChIInChI=1S/C13H18N4O2/c1-3-9-10(8-14)13(17-16-11(9)4-2)15-7-5-6-12(18)19/h3-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyNQCYVQRPGPRBDU-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.75
Rot. Bonds7

About 4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid

4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid (PubChem CID 80508019) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid
PubChem CID80508019
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid
SMILESCCc1nnc(NCCCC(=O)O)c(C#N)c1CC
InChIInChI=1S/C13H18N4O2/c1-3-9-10(8-14)13(17-16-11(9)4-2)15-7-5-6-12(18)19/h3-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyNQCYVQRPGPRBDU-UHFFFAOYSA-N
XLogP1.75
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]pentanamide
CID 106236890
3-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]-N,N-dimethylpropanamide
CID 80510567
2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethylurea
CID 80527134
5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile
CID 80509565
5,6-diethyl-3-(5-methylhexylamino)pyridazine-4-carbonitrile
CID 115325591
3-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]-2,2-dimethylpropanoic acid
CID 115427688
tert-butyl N-[2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]ethyl]carbamate
CID 103756562
3-[[(4-cyano-5,6-diethylpyridazin-3-yl)amino]methyl]pentanoic acid
CID 81065330
5,6-diethyl-3-(2-ethylsulfinylethylamino)pyridazine-4-carbonitrile
CID 115693824
2-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]-N-methylacetamide
CID 80509499
5,6-diethyl-3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 80509398
5,6-diethyl-3-(3-methylsulfanylbutylamino)pyridazine-4-carbonitrile
CID 115693754

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid?
The IUPAC name of 4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid (CID 80508019) is 4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid?
The canonical SMILES for 4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid is CCc1nnc(NCCCC(=O)O)c(C#N)c1CC.
What is the InChIKey of 4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid?
The InChIKey is NQCYVQRPGPRBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-3-9-10(8-14)13(17-16-11(9)4-2)15-7-5-6-12(18)19/h3-7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid?
4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-5,6-diethylpyridazin-3-yl)amino]butanoic acid is sourced from PubChem (CID 80508019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).