3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile

C20H14ClN7 — CID 163210563

IUPAC3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-n2c(-c3ccccc3Cl)nc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C20H14ClN7/c21-16-5-2-1-4-14(16)20-26-17-11-24-19-15(6-8-23-19)18(17)28(20)13-10-25-27(12-13)9-3-7-22/h1-2,4-6,8,10-12H,3,9H2,(H,23,24)
InChIKeyMCOKSXKPZZMOQK-UHFFFAOYSA-N
MW387.83 g/mol
LogP4.33
Rot. Bonds4

About 3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile

3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (PubChem CID 163210563) has the molecular formula C20H14ClN7 and a molecular weight of 387.83 g/mol. Its IUPAC name is 3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
PubChem CID163210563
Molecular FormulaC20H14ClN7
Molecular Weight387.83 g/mol
Exact Mass387.10
IUPAC Name3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-n2c(-c3ccccc3Cl)nc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C20H14ClN7/c21-16-5-2-1-4-14(16)20-26-17-11-24-19-15(6-8-23-19)18(17)28(20)13-10-25-27(12-13)9-3-7-22/h1-2,4-6,8,10-12H,3,9H2,(H,23,24)
InChIKeyMCOKSXKPZZMOQK-UHFFFAOYSA-N
XLogP4.33
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (CID 163210563) is 3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(-n2c(-c3ccccc3Cl)nc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of 3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is MCOKSXKPZZMOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN7/c21-16-5-2-1-4-14(16)20-26-17-11-24-19-15(6-8-23-19)18(17)28(20)13-10-25-27(12-13)9-3-7-22/h1-2,4-6,8,10-12H,3,9H2,(H,23,24).
What are the key properties of 3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 387.83 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-chlorophenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 163210563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).