5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C17H16FN5O2 — CID 91632590

IUPAC5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCCn1nccc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C17H16FN5O2/c1-2-23-14(5-7-19-23)17(25)21-8-6-13-12(10-21)16(24)22-9-11(18)3-4-15(22)20-13/h3-5,7,9H,2,6,8,10H2,1H3
InChIKeyMANIUUKPFPDPIN-UHFFFAOYSA-N
MW341.35 g/mol
LogP1.25
Rot. Bonds2

About 5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632590) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632590
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCCn1nccc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C17H16FN5O2/c1-2-23-14(5-7-19-23)17(25)21-8-6-13-12(10-21)16(24)22-9-11(18)3-4-15(22)20-13/h3-5,7,9H,2,6,8,10H2,1H3
InChIKeyMANIUUKPFPDPIN-UHFFFAOYSA-N
XLogP1.25
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-4-[1-(1-methylpyrazole-3-carbonyl)piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 110217936
2-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrazole-3-carboxamide
CID 72151204
5-({4-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]piperazino}methyl)-1-methyl-2(1H)-pyridinone
CID 53191730
1-(cyclopropylmethyl)-5-({4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]piperazino}methyl)-2(1H)-pyridinone
CID 53191746
2-(3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl)-8-fluoro-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632581
1-ethyl-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide
CID 136555214
6-(1-Cyclohexylpyrazole-3-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137193849
7-Methyl-4-oxo-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrido[1,2-a]pyrimidine-6-carboxamide
CID 122630850
N-ethyl-7-methyl-4-oxo-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrido[1,2-a]pyrimidine-6-carboxamide
CID 134489495
2-(2-(1H-pyrazol-1-yl)acetyl)-8-fluoro-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632562
(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-(2-methylpyrazol-3-yl)methanone
CID 126794786
3-{[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl}-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126943435

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632590) is 5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is CCn1nccc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1.
What is the InChIKey of 5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is MANIUUKPFPDPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c1-2-23-14(5-7-19-23)17(25)21-8-6-13-12(10-21)16(24)22-9-11(18)3-4-15(22)20-13/h3-5,7,9H,2,6,8,10H2,1H3.
What are the key properties of 5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 341.35 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylpyrazole-3-carbonyl)-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).