4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C18H15ClN8 — CID 135568155

IUPAC4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1nn(Cc2ccc(-c3nc4c5cn[nH]c5ncn4n3)cc2)c(C)c1Cl
InChIInChI=1S/C18H15ClN8/c1-10-15(19)11(2)26(24-10)8-12-3-5-13(6-4-12)16-22-18-14-7-21-23-17(14)20-9-27(18)25-16/h3-7,9H,8H2,1-2H3,(H,21,23)
InChIKeyRQVRRWZOXSCAMI-UHFFFAOYSA-N
MW378.83 g/mol
LogP3.18
Rot. Bonds3

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

4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 135568155) has the molecular formula C18H15ClN8 and a molecular weight of 378.83 g/mol. Its IUPAC name is 4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]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-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID135568155
Molecular FormulaC18H15ClN8
Molecular Weight378.83 g/mol
Exact Mass378.11
IUPAC Name4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1nn(Cc2ccc(-c3nc4c5cn[nH]c5ncn4n3)cc2)c(C)c1Cl
InChIInChI=1S/C18H15ClN8/c1-10-15(19)11(2)26(24-10)8-12-3-5-13(6-4-12)16-22-18-14-7-21-23-17(14)20-9-27(18)25-16/h3-7,9H,8H2,1-2H3,(H,21,23)
InChIKeyRQVRRWZOXSCAMI-UHFFFAOYSA-N
XLogP3.18
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]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-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 135568155) is 4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]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-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]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-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1nn(Cc2ccc(-c3nc4c5cn[nH]c5ncn4n3)cc2)c(C)c1Cl.
What is the InChIKey of 4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is RQVRRWZOXSCAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN8/c1-10-15(19)11(2)26(24-10)8-12-3-5-13(6-4-12)16-22-18-14-7-21-23-17(14)20-9-27(18)25-16/h3-7,9H,8H2,1-2H3,(H,21,23).
What are the key properties of 4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]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 378.83 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]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 135568155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).