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

C17H21N5O3 — CID 158657999

IUPAC2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid
SMILESCc1cccc(-c2cc(N3CCN(CC(=O)O)CC3)c(N)nn2)c1O
InChIInChI=1S/C17H21N5O3/c1-11-3-2-4-12(16(11)25)13-9-14(17(18)20-19-13)22-7-5-21(6-8-22)10-15(23)24/h2-4,9,25H,5-8,10H2,1H3,(H2,18,20)(H,23,24)
InChIKeyICJVXAULLZOECW-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.95
Rot. Bonds4

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

2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 158657999) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid
PubChem CID158657999
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid
SMILESCc1cccc(-c2cc(N3CCN(CC(=O)O)CC3)c(N)nn2)c1O
InChIInChI=1S/C17H21N5O3/c1-11-3-2-4-12(16(11)25)13-9-14(17(18)20-19-13)22-7-5-21(6-8-22)10-15(23)24/h2-4,9,25H,5-8,10H2,1H3,(H2,18,20)(H,23,24)
InChIKeyICJVXAULLZOECW-UHFFFAOYSA-N
XLogP0.95
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-amino-6-(2-methoxycarbonylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid
CID 157254370
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-ethylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 171638960
1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethanone;ethane
CID 160949822
2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 147428670
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
4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-N-propan-2-ylbutanamide
CID 171638706
2-[6-amino-5-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenol
CID 152825660
2-[6-amino-5-[4-[[4-(3-hydroxypropyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-yl]phenol
CID 146522870
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
2-[4-(2-carbamoyl-5-methylphenyl)piperazin-1-yl]acetic acid
CID 62306876

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid (CID 158657999) is 2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid is Cc1cccc(-c2cc(N3CCN(CC(=O)O)CC3)c(N)nn2)c1O.
What is the InChIKey of 2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid?
The InChIKey is ICJVXAULLZOECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11-3-2-4-12(16(11)25)13-9-14(17(18)20-19-13)22-7-5-21(6-8-22)10-15(23)24/h2-4,9,25H,5-8,10H2,1H3,(H2,18,20)(H,23,24).
What are the key properties of 2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid?
2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 343.39 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-6-(2-hydroxy-3-methylphenyl)pyridazin-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 158657999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).