ethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate

C29H30ClFN4O4 — CID 171680550

IUPACethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)C1CC2(CCN(C(=O)Cc3ccc(F)cc3)CC2)CN1C(=O)c1cc(-c2ccccc2Cl)n[nH]1
InChIInChI=1S/C29H30ClFN4O4/c1-2-39-28(38)25-17-29(11-13-34(14-12-29)26(36)15-19-7-9-20(31)10-8-19)18-35(25)27(37)24-16-23(32-33-24)21-5-3-4-6-22(21)30/h3-10,16,25H,2,11-15,17-18H2,1H3,(H,32,33)
InChIKeyDQERBCGGHBRMSB-UHFFFAOYSA-N
MW553.03 g/mol
LogP4.50
Rot. Bonds6

About ethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate

ethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 171680550) has the molecular formula C29H30ClFN4O4 and a molecular weight of 553.03 g/mol. Its IUPAC name is ethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID171680550
Molecular FormulaC29H30ClFN4O4
Molecular Weight553.03 g/mol
Exact Mass552.19
IUPAC Nameethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)C1CC2(CCN(C(=O)Cc3ccc(F)cc3)CC2)CN1C(=O)c1cc(-c2ccccc2Cl)n[nH]1
InChIInChI=1S/C29H30ClFN4O4/c1-2-39-28(38)25-17-29(11-13-34(14-12-29)26(36)15-19-7-9-20(31)10-8-19)18-35(25)27(37)24-16-23(32-33-24)21-5-3-4-6-22(21)30/h3-10,16,25H,2,11-15,17-18H2,1H3,(H,32,33)
InChIKeyDQERBCGGHBRMSB-UHFFFAOYSA-N
XLogP4.50
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.03
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 171680550) is ethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)C1CC2(CCN(C(=O)Cc3ccc(F)cc3)CC2)CN1C(=O)c1cc(-c2ccccc2Cl)n[nH]1.
What is the InChIKey of ethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is DQERBCGGHBRMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O4/c1-2-39-28(38)25-17-29(11-13-34(14-12-29)26(36)15-19-7-9-20(31)10-8-19)18-35(25)27(37)24-16-23(32-33-24)21-5-3-4-6-22(21)30/h3-10,16,25H,2,11-15,17-18H2,1H3,(H,32,33).
What are the key properties of ethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
ethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 553.03 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-chlorophenyl)-1H-pyrazole-5-carbonyl]-8-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 171680550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).