ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate

C20H25N5O4 — CID 109123840

IUPACethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(OCC)cc3)nn2)CC1
InChIInChI=1S/C20H25N5O4/c1-3-28-16-7-5-15(6-8-16)21-19(26)17-9-10-18(23-22-17)24-11-13-25(14-12-24)20(27)29-4-2/h5-10H,3-4,11-14H2,1-2H3,(H,21,26)
InChIKeyKQSKCIIPHKGDTR-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.41
Rot. Bonds6

About ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate

ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate (PubChem CID 109123840) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate
PubChem CID109123840
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nameethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(OCC)cc3)nn2)CC1
InChIInChI=1S/C20H25N5O4/c1-3-28-16-7-5-15(6-8-16)21-19(26)17-9-10-18(23-22-17)24-11-13-25(14-12-24)20(27)29-4-2/h5-10H,3-4,11-14H2,1-2H3,(H,21,26)
InChIKeyKQSKCIIPHKGDTR-UHFFFAOYSA-N
XLogP2.41
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[5-[(4-methoxyphenyl)carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 109286350
ethyl 4-[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109111593
ethyl 4-[6-[2-(dimethylamino)ethylcarbamoyl]pyridazin-3-yl]piperazine-1-carboxylate
CID 109115372
ethyl 4-[4-[(4-methoxyphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 109174338
ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352825
ethyl 4-[6-[(4-chlorophenyl)carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 109194209
ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109123810
ethyl 4-[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014232
N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116557
ethyl 4-[6-(4-ethylpiperazine-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109116660
ethyl 4-[5-[(4-propan-2-ylphenyl)carbamoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 109286341
ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923322

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate (CID 109123840) is ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(OCC)cc3)nn2)CC1.
What is the InChIKey of ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate?
The InChIKey is KQSKCIIPHKGDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-3-28-16-7-5-15(6-8-16)21-19(26)17-9-10-18(23-22-17)24-11-13-25(14-12-24)20(27)29-4-2/h5-10H,3-4,11-14H2,1-2H3,(H,21,26).
What are the key properties of ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]pyridazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 109123840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).