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

C20H15N7O — CID 163210628

IUPAC3-[4-[4-(3-hydroxyphenyl)-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(-c3cccc(O)c3)nc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C20H15N7O/c21-6-2-8-26-12-14(10-24-26)27-18-16-5-7-22-19(16)23-11-17(18)25-20(27)13-3-1-4-15(28)9-13/h1,3-5,7,9-12,28H,2,8H2,(H,22,23)
InChIKeyCPZWVGHTNBMZSO-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.38
Rot. Bonds4

About 3-[4-[4-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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 163210628) has the molecular formula C20H15N7O and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[4-[4-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
PubChem CID163210628
Molecular FormulaC20H15N7O
Molecular Weight369.39 g/mol
Exact Mass369.13
IUPAC Name3-[4-[4-(3-hydroxyphenyl)-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(-c3cccc(O)c3)nc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C20H15N7O/c21-6-2-8-26-12-14(10-24-26)27-18-16-5-7-22-19(16)23-11-17(18)25-20(27)13-3-1-4-15(28)9-13/h1,3-5,7,9-12,28H,2,8H2,(H,22,23)
InChIKeyCPZWVGHTNBMZSO-UHFFFAOYSA-N
XLogP3.38
TPSA108.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[4-(3-hydroxyphenyl)-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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Related Compounds

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
4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
CID 163210582
4-(4-phenyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)benzonitrile
CID 174355075
2-[4-[4-(5-methylfuran-2-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]butanenitrile
CID 163210675
3-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394551
3-[4-[4-(difluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394646
4-[3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-1-yl]butanenitrile
CID 174355321
3-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58395554
3-[4-(4-propyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 53341498
3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 67343448
1H-indene;3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 129274997
2-[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-propan-2-ylpropanamide
CID 53340957

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile (CID 163210628) is 3-[4-[4-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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(-c3cccc(O)c3)nc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of 3-[4-[4-(3-hydroxyphenyl)-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 CPZWVGHTNBMZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O/c21-6-2-8-26-12-14(10-24-26)27-18-16-5-7-22-19(16)23-11-17(18)25-20(27)13-3-1-4-15(28)9-13/h1,3-5,7,9-12,28H,2,8H2,(H,22,23).
What are the key properties of 3-[4-[4-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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 369.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-hydroxyphenyl)-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 163210628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).