3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile

C19H15N7O — CID 157275144

IUPAC3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile
SMILESCc1cc(-n2nnn(Cc3cccc(C#N)c3)c2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C19H15N7O/c1-13-7-17(5-6-18(13)16-10-21-22-11-16)26-19(27)25(23-24-26)12-15-4-2-3-14(8-15)9-20/h2-8,10-11H,12H2,1H3,(H,21,22)
InChIKeyAYZWHKFKWXCILL-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.05
Rot. Bonds4

About 3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile

3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile (PubChem CID 157275144) has the molecular formula C19H15N7O and a molecular weight of 357.38 g/mol. Its IUPAC name is 3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile
PubChem CID157275144
Molecular FormulaC19H15N7O
Molecular Weight357.38 g/mol
Exact Mass357.13
IUPAC Name3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile
SMILESCc1cc(-n2nnn(Cc3cccc(C#N)c3)c2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C19H15N7O/c1-13-7-17(5-6-18(13)16-10-21-22-11-16)26-19(27)25(23-24-26)12-15-4-2-3-14(8-15)9-20/h2-8,10-11H,12H2,1H3,(H,21,22)
InChIKeyAYZWHKFKWXCILL-UHFFFAOYSA-N
XLogP2.05
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3-methoxyphenyl)methyl]-3-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]imidazolidin-2-one
CID 122671609
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CID 138620956
1,3-diamino-1-[(3-cyanophenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 138656526
3-[(5-phenyltriazol-1-yl)methyl]benzonitrile
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3-[(7-methyl-2,3-dioxoindol-1-yl)methyl]benzonitrile
CID 61146244
3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile
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N-[(3-cyanophenyl)methyl]-N-methyl-1H-pyrazole-4-sulfonamide
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3-[[5-(4-propan-2-ylphenyl)triazol-1-yl]methyl]benzonitrile
CID 82222010
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
3-[3-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile (CID 157275144) is 3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile is Cc1cc(-n2nnn(Cc3cccc(C#N)c3)c2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile?
The InChIKey is AYZWHKFKWXCILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O/c1-13-7-17(5-6-18(13)16-10-21-22-11-16)26-19(27)25(23-24-26)12-15-4-2-3-14(8-15)9-20/h2-8,10-11H,12H2,1H3,(H,21,22).
What are the key properties of 3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile?
3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile has a molecular weight of 357.38 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-methyl-4-(1H-pyrazol-4-yl)phenyl]-5-oxotetrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 157275144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).