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

C20H17N7O — CID 163210675

IUPAC2-[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
SMILESCCC(C#N)n1cc(-n2c(-c3ccc(C)o3)nc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C20H17N7O/c1-3-13(8-21)26-11-14(9-24-26)27-18-15-6-7-22-19(15)23-10-16(18)25-20(27)17-5-4-12(2)28-17/h4-7,9-11,13H,3H2,1-2H3,(H,22,23)
InChIKeyKFBOCJJKPIGPLF-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.14
Rot. Bonds4

About 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

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 (PubChem CID 163210675) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163210675
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name2-[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
SMILESCCC(C#N)n1cc(-n2c(-c3ccc(C)o3)nc3cnc4[nH]ccc4c32)cn1
InChIInChI=1S/C20H17N7O/c1-3-13(8-21)26-11-14(9-24-26)27-18-15-6-7-22-19(15)23-10-16(18)25-20(27)17-5-4-12(2)28-17/h4-7,9-11,13H,3H2,1-2H3,(H,22,23)
InChIKeyKFBOCJJKPIGPLF-UHFFFAOYSA-N
XLogP4.14
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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-(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
2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 164621999
2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137100
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-[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
4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290
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
(1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 159767771
4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
CID 58394983

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C#N)n1cc(-n2c(-c3ccc(C)o3)nc3cnc4[nH]ccc4c32)cn1.
What is the InChIKey of 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?
The InChIKey is KFBOCJJKPIGPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O/c1-3-13(8-21)26-11-14(9-24-26)27-18-15-6-7-22-19(15)23-10-16(18)25-20(27)17-5-4-12(2)28-17/h4-7,9-11,13H,3H2,1-2H3,(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 371.40 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163210675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).