3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione

C21H26N6O2 — CID 126842528

IUPAC3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
SMILESCN1C(=O)C2C(C3C(c4ccn(C)n4)NCCN3C2c2ccccc2)N(C)C1=O
InChIInChI=1S/C21H26N6O2/c1-24-11-9-14(23-24)16-19-18-15(20(28)26(3)21(29)25(18)2)17(27(19)12-10-22-16)13-7-5-4-6-8-13/h4-9,11,15-19,22H,10,12H2,1-3H3
InChIKeyRRUDCOGNJFYNFH-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.00
Rot. Bonds2

About 3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione

3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione (PubChem CID 126842528) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
PubChem CID126842528
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
SMILESCN1C(=O)C2C(C3C(c4ccn(C)n4)NCCN3C2c2ccccc2)N(C)C1=O
InChIInChI=1S/C21H26N6O2/c1-24-11-9-14(23-24)16-19-18-15(20(28)26(3)21(29)25(18)2)17(27(19)12-10-22-16)13-7-5-4-6-8-13/h4-9,11,15-19,22H,10,12H2,1-3H3
InChIKeyRRUDCOGNJFYNFH-UHFFFAOYSA-N
XLogP1.00
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-6-methyl-3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 121483826
US10717746, Example 3
CID 124155402
6-cyclopropyl-3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 150506736
6-cyclopropyl-3-[4-(4-fluorophenyl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 151438935
6-cyclopropyl-3-[4-(5-fluoro-2-pyridinyl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 152325218
N-(2-fluorobenzyl)-3-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}propanamide
CID 16190899
(4-(1-(((1,5-dimethyl-1H-pyrazol-4-yl)methylamino)methyl)cyclohexyl)piperazin-1-yl)((3R,4S)-1-isopropyl-4-phenylpyrrolidin-3-yl)methanone
CID 44442965
N-[2-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 56673644
(6S)-6-methyl-3-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 166627192
(6S)-6-methyl-3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 166630587
3-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrazolo[1,5-a]quinoxaline-5-carboxamide
CID 166631690
6-cyclopropyl-3-(2-oxo-4-pyridin-2-ylpyrrolidin-1-yl)-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
CID 166635326

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
The IUPAC name of 3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione (CID 126842528) is 3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione.
What is the SMILES notation for 3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
The canonical SMILES for 3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione is CN1C(=O)C2C(C3C(c4ccn(C)n4)NCCN3C2c2ccccc2)N(C)C1=O.
What is the InChIKey of 3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
The InChIKey is RRUDCOGNJFYNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-24-11-9-14(23-24)16-19-18-15(20(28)26(3)21(29)25(18)2)17(27(19)12-10-22-16)13-7-5-4-6-8-13/h4-9,11,15-19,22H,10,12H2,1-3H3.
What are the key properties of 3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione has a molecular weight of 394.48 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-13-(1-methylpyrazol-3-yl)-8-phenyl-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione is sourced from PubChem (CID 126842528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).