2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol

C21H22N4O2 — CID 137029505

IUPAC2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1OC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H22N4O2/c22-21-20(12-18(23-24-21)17-8-4-5-9-19(17)26)27-16-10-11-25(14-16)13-15-6-2-1-3-7-15/h1-9,12,16,26H,10-11,13-14H2,(H2,22,24)
InChIKeyBTCGLYACXJHVJC-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.08
Rot. Bonds5

About 2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol

2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol (PubChem CID 137029505) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol
PubChem CID137029505
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1OC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H22N4O2/c22-21-20(12-18(23-24-21)17-8-4-5-9-19(17)26)27-16-10-11-25(14-16)13-15-6-2-1-3-7-15/h1-9,12,16,26H,10-11,13-14H2,(H2,22,24)
InChIKeyBTCGLYACXJHVJC-UHFFFAOYSA-N
XLogP3.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
CID 154573640
US10308614, Example 8
CID 137029438
2-[6-amino-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
CID 162651704
US10308614, Example 173
CID 137029363
US10308614, Example 169
CID 137029378
US10308614, Example 177
CID 137029380
US10308614, Example 175
CID 137029382
US10308614, Example 179
CID 137029383
US10308614, Example 170
CID 137029385
US10308614, Example 165
CID 137029386
US10308614, Example 172
CID 137029393
2-(6-Amino-5-(1-(pyridin-
CID 137029394

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol (CID 137029505) is 2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1OC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol?
The InChIKey is BTCGLYACXJHVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c22-21-20(12-18(23-24-21)17-8-4-5-9-19(17)26)27-16-10-11-25(14-16)13-15-6-2-1-3-7-15/h1-9,12,16,26H,10-11,13-14H2,(H2,22,24).
What are the key properties of 2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol?
2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol has a molecular weight of 362.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(1-benzylpyrrolidin-3-yl)oxypyridazin-3-yl]phenol is sourced from PubChem (CID 137029505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).