3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile

C22H21N7 — CID 75386438

IUPAC3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESCc1nc(-c2cccc(NCc3cn(CCC#N)nc3-c3ccccc3)c2)n[nH]1
InChIInChI=1S/C22H21N7/c1-16-25-22(27-26-16)18-9-5-10-20(13-18)24-14-19-15-29(12-6-11-23)28-21(19)17-7-3-2-4-8-17/h2-5,7-10,13,15,24H,6,12,14H2,1H3,(H,25,26,27)
InChIKeyMYOYUAMGISMRRV-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.17
Rot. Bonds7

About 3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile

3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile (PubChem CID 75386438) has the molecular formula C22H21N7 and a molecular weight of 383.46 g/mol. Its IUPAC name is 3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile
PubChem CID75386438
Molecular FormulaC22H21N7
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESCc1nc(-c2cccc(NCc3cn(CCC#N)nc3-c3ccccc3)c2)n[nH]1
InChIInChI=1S/C22H21N7/c1-16-25-22(27-26-16)18-9-5-10-20(13-18)24-14-19-15-29(12-6-11-23)28-21(19)17-7-3-2-4-8-17/h2-5,7-10,13,15,24H,6,12,14H2,1H3,(H,25,26,27)
InChIKeyMYOYUAMGISMRRV-UHFFFAOYSA-N
XLogP4.17
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile (CID 75386438) is 3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile is Cc1nc(-c2cccc(NCc3cn(CCC#N)nc3-c3ccccc3)c2)n[nH]1.
What is the InChIKey of 3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The InChIKey is MYOYUAMGISMRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7/c1-16-25-22(27-26-16)18-9-5-10-20(13-18)24-14-19-15-29(12-6-11-23)28-21(19)17-7-3-2-4-8-17/h2-5,7-10,13,15,24H,6,12,14H2,1H3,(H,25,26,27).
What are the key properties of 3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile has a molecular weight of 383.46 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 75386438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).