4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C18H16N8 — CID 51392458

IUPAC4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccnn1[C@@H](C)c1nc2c3cnn(-c4ccccc4)c3ncn2n1
InChIInChI=1S/C18H16N8/c1-12-8-9-20-25(12)13(2)16-22-18-15-10-21-26(14-6-4-3-5-7-14)17(15)19-11-24(18)23-16/h3-11,13H,1-2H3/t13-/m0/s1
InChIKeyYKTYHPBMLNFJJY-ZDUSSCGKSA-N
MW344.38 g/mol
LogP2.58
Rot. Bonds3

About 4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 51392458) has the molecular formula C18H16N8 and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID51392458
Molecular FormulaC18H16N8
Molecular Weight344.38 g/mol
Exact Mass344.15
IUPAC Name4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccnn1[C@@H](C)c1nc2c3cnn(-c4ccccc4)c3ncn2n1
InChIInChI=1S/C18H16N8/c1-12-8-9-20-25(12)13(2)16-22-18-15-10-21-26(14-6-4-3-5-7-14)17(15)19-11-24(18)23-16/h3-11,13H,1-2H3/t13-/m0/s1
InChIKeyYKTYHPBMLNFJJY-ZDUSSCGKSA-N
XLogP2.58
TPSA78.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

4-[1-(4-chloropyrazol-1-yl)propan-2-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19585151
4-[(3,5-dimethylpyrazol-1-yl)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776628
4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582520
4-(5-methyl-1H-pyrazol-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571448
4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 51392345
4-(7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573430
4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571435
4-[(3-methoxyphenoxy)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 663418
10-(3-chlorophenyl)-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 939570
4-(furan-2-yl)-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4908452
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 17022275
4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582237

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 51392458) is 4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1ccnn1[C@@H](C)c1nc2c3cnn(-c4ccccc4)c3ncn2n1.
What is the InChIKey of 4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is YKTYHPBMLNFJJY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N8/c1-12-8-9-20-25(12)13(2)16-22-18-15-10-21-26(14-6-4-3-5-7-14)17(15)19-11-24(18)23-16/h3-11,13H,1-2H3/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 344.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 51392458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).