2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one

C21H26FN5O2 — CID 146066947

IUPAC2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one
SMILESCCn1cc(C(=O)N2CCC3(CN(Cc4cccc(F)c4)CCC(=O)N3)C2)cn1
InChIInChI=1S/C21H26FN5O2/c1-2-27-13-17(11-23-27)20(29)26-9-7-21(15-26)14-25(8-6-19(28)24-21)12-16-4-3-5-18(22)10-16/h3-5,10-11,13H,2,6-9,12,14-15H2,1H3,(H,24,28)
InChIKeyIPPSHBYBTFQPIE-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.65
Rot. Bonds4

About 2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one

2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one (PubChem CID 146066947) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one
PubChem CID146066947
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one
SMILESCCn1cc(C(=O)N2CCC3(CN(Cc4cccc(F)c4)CCC(=O)N3)C2)cn1
InChIInChI=1S/C21H26FN5O2/c1-2-27-13-17(11-23-27)20(29)26-9-7-21(15-26)14-25(8-6-19(28)24-21)12-16-4-3-5-18(22)10-16/h3-5,10-11,13H,2,6-9,12,14-15H2,1H3,(H,24,28)
InChIKeyIPPSHBYBTFQPIE-UHFFFAOYSA-N
XLogP1.65
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

10-[(3-fluorophenyl)methyl]-2-(pyridine-4-carbonyl)-2,6,10-triazaspiro[4.6]undecan-7-one
CID 146066928
2-(1-ethylpyrazole-3-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one
CID 146067133
(4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469882
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 19291224
(1-ethylpyrazol-4-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 56910663
(1-ethylpyrazol-4-yl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155990843
[7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone;ethane;N-[(3-fluorophenyl)methyl]formamide;molecular hydrogen
CID 164603952
2-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 56903187
[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 46957535
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
(1-ethylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 83883921
1-(4-fluorophenyl)-5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 91955061

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one?
The IUPAC name of 2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one (CID 146066947) is 2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one.
What is the SMILES notation for 2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one?
The canonical SMILES for 2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one is CCn1cc(C(=O)N2CCC3(CN(Cc4cccc(F)c4)CCC(=O)N3)C2)cn1.
What is the InChIKey of 2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one?
The InChIKey is IPPSHBYBTFQPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-2-27-13-17(11-23-27)20(29)26-9-7-21(15-26)14-25(8-6-19(28)24-21)12-16-4-3-5-18(22)10-16/h3-5,10-11,13H,2,6-9,12,14-15H2,1H3,(H,24,28).
What are the key properties of 2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one?
2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one has a molecular weight of 399.47 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazole-4-carbonyl)-10-[(3-fluorophenyl)methyl]-2,6,10-triazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 146066947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).