methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate

C16H18N4O2 — CID 175829200

IUPACmethyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate
SMILES[2H]N1CCN(c2cccnn2)CC1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H18N4O2/c1-22-16(21)13-6-4-12(5-7-13)14-11-20(10-9-17-14)15-3-2-8-18-19-15/h2-8,14,17H,9-11H2,1H3/i/hD
InChIKeyBZQSGWHTJRGPGG-DYCDLGHISA-N
MW299.35 g/mol
LogP1.41
Rot. Bonds3

About methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate

methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate (PubChem CID 175829200) has the molecular formula C16H18N4O2 and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate
PubChem CID175829200
Molecular FormulaC16H18N4O2
Molecular Weight299.35 g/mol
Exact Mass299.15
IUPAC Namemethyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate
SMILES[2H]N1CCN(c2cccnn2)CC1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H18N4O2/c1-22-16(21)13-6-4-12(5-7-13)14-11-20(10-9-17-14)15-3-2-8-18-19-15/h2-8,14,17H,9-11H2,1H3/i/hD
InChIKeyBZQSGWHTJRGPGG-DYCDLGHISA-N
XLogP1.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate
CID 175829180
3-[(3S)-3-methylpiperazin-1-yl]pyridazine
CID 94453251
methyl 5-[[(3S)-1-pyridazin-3-ylpiperidin-3-yl]carbamoyl]furan-3-carboxylate
CID 124616870
N-methyl-1-pyridazin-3-ylpiperidine-3-carboxamide
CID 110269425
methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
CID 138974808
methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
CID 166158628
tert-butyl N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate
CID 118542685
methyl 4-(4-pyridazin-3-yloxypiperidin-1-yl)sulfonylbenzoate
CID 71799416
methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate
CID 176894565
(2,6-dimethoxyphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060283
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
tert-butyl N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate;molecular hydrogen
CID 145321014

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate?
The IUPAC name of methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate (CID 175829200) is methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate?
The canonical SMILES for methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate is [2H]N1CCN(c2cccnn2)CC1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate?
The InChIKey is BZQSGWHTJRGPGG-DYCDLGHISA-N. The full InChI is InChI=1S/C16H18N4O2/c1-22-16(21)13-6-4-12(5-7-13)14-11-20(10-9-17-14)15-3-2-8-18-19-15/h2-8,14,17H,9-11H2,1H3/i/hD.
What are the key properties of methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate?
methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate has a molecular weight of 299.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate is sourced from PubChem (CID 175829200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).