5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene

C20H23N5 — CID 131670504

IUPAC5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
SMILESCn1cc(-c2cnc3n2CC2CN(Cc4ccccc4)CC2C3)cn1
InChIInChI=1S/C20H23N5/c1-23-11-17(8-22-23)19-9-21-20-7-16-12-24(13-18(16)14-25(19)20)10-15-5-3-2-4-6-15/h2-6,8-9,11,16,18H,7,10,12-14H2,1H3
InChIKeyZFYUASLYBDVJTO-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.59
Rot. Bonds3

About 5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene

5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene (PubChem CID 131670504) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene.

Molecular Properties

Compound Name5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
PubChem CID131670504
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
SMILESCn1cc(-c2cnc3n2CC2CN(Cc4ccccc4)CC2C3)cn1
InChIInChI=1S/C20H23N5/c1-23-11-17(8-22-23)19-9-21-20-7-16-12-24(13-18(16)14-25(19)20)10-15-5-3-2-4-6-15/h2-6,8-9,11,16,18H,7,10,12-14H2,1H3
InChIKeyZFYUASLYBDVJTO-UHFFFAOYSA-N
XLogP2.59
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
CID 131670506
12-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene
CID 131673130
5-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670386
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tetrakis(2,2,2-trifluoroacetic acid)
CID 155841425
[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 146401949
7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-4-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]
CID 97361049
1-[(1-methylpyrazol-4-yl)methyl]-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine
CID 45205063
3-benzyl-6-methyl-3-azabicyclo[3.2.0]heptane;ethane;6-(1-methylpyrazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 163301467

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The IUPAC name of 5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene (CID 131670504) is 5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene.
What is the SMILES notation for 5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The canonical SMILES for 5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene is Cn1cc(-c2cnc3n2CC2CN(Cc4ccccc4)CC2C3)cn1.
What is the InChIKey of 5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The InChIKey is ZFYUASLYBDVJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-23-11-17(8-22-23)19-9-21-20-7-16-12-24(13-18(16)14-25(19)20)10-15-5-3-2-4-6-15/h2-6,8-9,11,16,18H,7,10,12-14H2,1H3.
What are the key properties of 5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene has a molecular weight of 333.44 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-(1-methylpyrazol-4-yl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene is sourced from PubChem (CID 131670504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).