ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate

C22H24N6O3S — CID 41006015

IUPACethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)CC1
InChIInChI=1S/C22H24N6O3S/c1-2-31-22(30)27-14-12-26(13-15-27)21(29)16-32-20-9-8-19(24-25-20)17-4-6-18(7-5-17)28-11-3-10-23-28/h3-11H,2,12-16H2,1H3
InChIKeyNIUULQWHKUYKFV-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.72
Rot. Bonds6

About ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 41006015) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID41006015
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Nameethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)CC1
InChIInChI=1S/C22H24N6O3S/c1-2-31-22(30)27-14-12-26(13-15-27)21(29)16-32-20-9-8-19(24-25-20)17-4-6-18(7-5-17)28-11-3-10-23-28/h3-11H,2,12-16H2,1H3
InChIKeyNIUULQWHKUYKFV-UHFFFAOYSA-N
XLogP2.72
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7519631
ethyl 4-(4-pyrazol-1-ylphenyl)sulfonylpiperazine-1-carboxylate
CID 45491519
2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 16822557
3-[(3-methylphenyl)methylsulfanyl]-6-(4-pyrazol-1-ylphenyl)pyridazine
CID 41005999
1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone
CID 16822560
2-[6-(4-imidazol-1-ylphenyl)pyridazin-3-yl]sulfanyl-1-morpholin-4-ylethanone
CID 7519581
ethyl 4-[N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162764
2-[6-(4-bromophenyl)pyridazin-3-yl]sulfanyl-1-morpholin-4-ylethanone
CID 7206160
ethyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171898140
ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 8543081
ethyl 4-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 2155722
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-phenylpyridazin-3-yl)sulfanylethanone
CID 42663321

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate (CID 41006015) is ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)CC1.
What is the InChIKey of ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is NIUULQWHKUYKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-2-31-22(30)27-14-12-26(13-15-27)21(29)16-32-20-9-8-19(24-25-20)17-4-6-18(7-5-17)28-11-3-10-23-28/h3-11H,2,12-16H2,1H3.
What are the key properties of ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 452.54 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 41006015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).