2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid

C18H21N5O4 — CID 157254370

IUPAC2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid
SMILESCOC(=O)c1ccccc1-c1cc(N2CCN(CC(=O)O)CC2)c(N)nn1
InChIInChI=1S/C18H21N5O4/c1-27-18(26)13-5-3-2-4-12(13)14-10-15(17(19)21-20-14)23-8-6-22(7-9-23)11-16(24)25/h2-5,10H,6-9,11H2,1H3,(H2,19,21)(H,24,25)
InChIKeyAWSGTSZHKSRBGQ-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.72
Rot. Bonds5

About 2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid

2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 157254370) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid
PubChem CID157254370
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid
SMILESCOC(=O)c1ccccc1-c1cc(N2CCN(CC(=O)O)CC2)c(N)nn1
InChIInChI=1S/C18H21N5O4/c1-27-18(26)13-5-3-2-4-12(13)14-10-15(17(19)21-20-14)23-8-6-22(7-9-23)11-16(24)25/h2-5,10H,6-9,11H2,1H3,(H2,19,21)(H,24,25)
InChIKeyAWSGTSZHKSRBGQ-UHFFFAOYSA-N
XLogP0.72
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid
CID 158657999
2-[6-amino-5-(4-ethylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 171638960
tert-butyl 2-[4-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]acetate
CID 161322481
2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 147428670
4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-propan-2-ylbutanamide
CID 171638706
2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol;ethane
CID 171638010
1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 169079538
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
2-[2-[2-[2-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 137045894
methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate
CID 176562156
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]propan-1-one
CID 137045891
2-[6-amino-5-[4-[[4-(3-hydroxypropyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 146522870

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid (CID 157254370) is 2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid is COC(=O)c1ccccc1-c1cc(N2CCN(CC(=O)O)CC2)c(N)nn1.
What is the InChIKey of 2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid?
The InChIKey is AWSGTSZHKSRBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-27-18(26)13-5-3-2-4-12(13)14-10-15(17(19)21-20-14)23-8-6-22(7-9-23)11-16(24)25/h2-5,10H,6-9,11H2,1H3,(H2,19,21)(H,24,25).
What are the key properties of 2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid?
2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 371.40 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 157254370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).