3-[4-[4-(3-hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile

C21H16N6O — CID 164618301

IUPAC3-[4-[4-(3-hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-n2c(-c3cccc(O)c3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C21H16N6O/c22-6-2-8-26-13-16(12-25-26)27-19(14-3-1-4-17(28)9-14)10-15-11-24-21-18(20(15)27)5-7-23-21/h1,3-5,7,9-13,28H,2,8H2,(H,23,24)
InChIKeyKOWONJTXTATJHK-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.99
Rot. Bonds4

About 3-[4-[4-(3-hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile

3-[4-[4-(3-hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (PubChem CID 164618301) has the molecular formula C21H16N6O and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-[4-[4-(3-hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-(3-hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
PubChem CID164618301
Molecular FormulaC21H16N6O
Molecular Weight368.40 g/mol
Exact Mass368.14
IUPAC Name3-[4-[4-(3-hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-n2c(-c3cccc(O)c3)cc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C21H16N6O/c22-6-2-8-26-13-16(12-25-26)27-19(14-3-1-4-17(28)9-14)10-15-11-24-21-18(20(15)27)5-7-23-21/h1,3-5,7,9-13,28H,2,8H2,(H,23,24)
InChIKeyKOWONJTXTATJHK-UHFFFAOYSA-N
XLogP3.99
TPSA95.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-(3-hydroxyphenyl)-3,8,10-triazatricyclo[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-(3-hydroxyphenyl)-3,8,10-triazatricyclo[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-(3-hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (CID 164618301) is 3-[4-[4-(3-hydroxyphenyl)-3,8,10-triazatricyclo[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-(3-hydroxyphenyl)-3,8,10-triazatricyclo[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-(3-hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(-n2c(-c3cccc(O)c3)cc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of 3-[4-[4-(3-hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is KOWONJTXTATJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O/c22-6-2-8-26-13-16(12-25-26)27-19(14-3-1-4-17(28)9-14)10-15-11-24-21-18(20(15)27)5-7-23-21/h1,3-5,7,9-13,28H,2,8H2,(H,23,24).
What are the key properties of 3-[4-[4-(3-hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile?
3-[4-[4-(3-hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 368.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 164618301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).