ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate

C22H23N5O4 — CID 122280313

IUPACethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)n1nc2c(cc1=O)CCC2
InChIInChI=1S/C22H23N5O4/c1-3-31-22(30)17-13-23-27(16-9-5-4-6-10-16)20(17)24-21(29)14(2)26-19(28)12-15-8-7-11-18(15)25-26/h4-6,9-10,12-14H,3,7-8,11H2,1-2H3,(H,24,29)
InChIKeyQMVCIMMEVHKAHZ-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.29
Rot. Bonds6

About ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate (PubChem CID 122280313) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
PubChem CID122280313
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Nameethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)n1nc2c(cc1=O)CCC2
InChIInChI=1S/C22H23N5O4/c1-3-31-22(30)17-13-23-27(16-9-5-4-6-10-16)20(17)24-21(29)14(2)26-19(28)12-15-8-7-11-18(15)25-26/h4-6,9-10,12-14H,3,7-8,11H2,1-2H3,(H,24,29)
InChIKeyQMVCIMMEVHKAHZ-UHFFFAOYSA-N
XLogP2.29
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate (CID 122280313) is ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)n1nc2c(cc1=O)CCC2.
What is the InChIKey of ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is QMVCIMMEVHKAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-3-31-22(30)17-13-23-27(16-9-5-4-6-10-16)20(17)24-21(29)14(2)26-19(28)12-15-8-7-11-18(15)25-26/h4-6,9-10,12-14H,3,7-8,11H2,1-2H3,(H,24,29).
What are the key properties of ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 421.46 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 122280313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).