12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C22H20N6 — CID 58354739

IUPAC12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCC(C)Cn1cc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cn1
InChIInChI=1S/C22H20N6/c1-14(2)12-28-13-17(10-26-28)16-6-19-18-7-20(15-4-3-5-23-8-15)24-11-21(18)27-22(19)25-9-16/h3-11,13-14H,12H2,1-2H3,(H,25,27)
InChIKeyIYHQRQITUNNQAH-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.69
Rot. Bonds4

About 12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 58354739) has the molecular formula C22H20N6 and a molecular weight of 368.44 g/mol. Its IUPAC name is 12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID58354739
Molecular FormulaC22H20N6
Molecular Weight368.44 g/mol
Exact Mass368.17
IUPAC Name12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCC(C)Cn1cc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cn1
InChIInChI=1S/C22H20N6/c1-14(2)12-28-13-17(10-26-28)16-6-19-18-7-20(15-4-3-5-23-8-15)24-11-21(18)27-22(19)25-9-16/h3-11,13-14H,12H2,1-2H3,(H,25,27)
InChIKeyIYHQRQITUNNQAH-UHFFFAOYSA-N
XLogP4.69
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 58354739) is 12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is CC(C)Cn1cc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cn1.
What is the InChIKey of 12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is IYHQRQITUNNQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6/c1-14(2)12-28-13-17(10-26-28)16-6-19-18-7-20(15-4-3-5-23-8-15)24-11-21(18)27-22(19)25-9-16/h3-11,13-14H,12H2,1-2H3,(H,25,27).
What are the key properties of 12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 368.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[1-(2-methylpropyl)pyrazol-4-yl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 58354739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).