(4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate

C21H24N4O2 — CID 139548138

IUPAC(4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate
SMILESC#Cc1ccc(N2CCN(C(=O)Oc3ccc(C(C)C)cc3)CC2C)nn1
InChIInChI=1S/C21H24N4O2/c1-5-18-8-11-20(23-22-18)25-13-12-24(14-16(25)4)21(26)27-19-9-6-17(7-10-19)15(2)3/h1,6-11,15-16H,12-14H2,2-4H3
InChIKeyFDCQPKBZZFQLFR-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.29
Rot. Bonds3

About (4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate

(4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 139548138) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate
PubChem CID139548138
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate
SMILESC#Cc1ccc(N2CCN(C(=O)Oc3ccc(C(C)C)cc3)CC2C)nn1
InChIInChI=1S/C21H24N4O2/c1-5-18-8-11-20(23-22-18)25-13-12-24(14-16(25)4)21(26)27-19-9-6-17(7-10-19)15(2)3/h1,6-11,15-16H,12-14H2,2-4H3
InChIKeyFDCQPKBZZFQLFR-UHFFFAOYSA-N
XLogP3.29
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-propan-2-ylphenyl) 4-(6-cyanopyridazin-3-yl)piperazine-1-carboxylate
CID 139547658
tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849836
(4-propan-2-ylphenyl) 1-(2-methylpropanoyl)piperidine-4-carboxylate
CID 86921159
tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate
CID 99978985
6-[(2R)-2-methyl-4-[2-[6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]acetyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 158263473
N-[(3R)-1-(6-ethynylpyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide
CID 158681242
N-[1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide;methanol
CID 145425836
2-[4-(1-aminopropan-2-yl)phenyl]-N-[(3R,4S)-1-(6-ethynylpyridazin-3-yl)-4-hydroxypyrrolidin-3-yl]acetamide
CID 159528452
3-ethynyl-6-(4-methyl-3-propan-2-ylpiperidin-1-yl)pyridazine
CID 88534420
6-[(2R)-4-[2-[3-fluoro-4-(1-fluorocyclopropyl)phenyl]acetyl]-2-methylpiperazin-1-yl]pyridazine-3-carbonitrile
CID 142616933
(4-propan-2-ylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 18228909
tert-butyl (3R)-3-methyl-4-(6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849469

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of (4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate (CID 139548138) is (4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for (4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for (4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate is C#Cc1ccc(N2CCN(C(=O)Oc3ccc(C(C)C)cc3)CC2C)nn1.
What is the InChIKey of (4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is FDCQPKBZZFQLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-5-18-8-11-20(23-22-18)25-13-12-24(14-16(25)4)21(26)27-19-9-6-17(7-10-19)15(2)3/h1,6-11,15-16H,12-14H2,2-4H3.
What are the key properties of (4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate?
(4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 4-(6-ethynylpyridazin-3-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 139548138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).