2,3-bis(1H-pyrazol-4-yl)benzonitrile

C13H9N5 — CID 141438727

IUPAC2,3-bis(1H-pyrazol-4-yl)benzonitrile
SMILESN#Cc1cccc(-c2cn[nH]c2)c1-c1cn[nH]c1
InChIInChI=1S/C13H9N5/c14-4-9-2-1-3-12(10-5-15-16-6-10)13(9)11-7-17-18-8-11/h1-3,5-8H,(H,15,16)(H,17,18)
InChIKeyCAVSWICLXSDKFU-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.34
Rot. Bonds2

About 2,3-bis(1H-pyrazol-4-yl)benzonitrile

2,3-bis(1H-pyrazol-4-yl)benzonitrile (PubChem CID 141438727) has the molecular formula C13H9N5 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2,3-bis(1H-pyrazol-4-yl)benzonitrile.

Molecular Properties

Compound Name2,3-bis(1H-pyrazol-4-yl)benzonitrile
PubChem CID141438727
Molecular FormulaC13H9N5
Molecular Weight235.25 g/mol
Exact Mass235.09
IUPAC Name2,3-bis(1H-pyrazol-4-yl)benzonitrile
SMILESN#Cc1cccc(-c2cn[nH]c2)c1-c1cn[nH]c1
InChIInChI=1S/C13H9N5/c14-4-9-2-1-3-12(10-5-15-16-6-10)13(9)11-7-17-18-8-11/h1-3,5-8H,(H,15,16)(H,17,18)
InChIKeyCAVSWICLXSDKFU-UHFFFAOYSA-N
XLogP2.34
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 118078273
4-(1H-pyrazol-4-yl)-1,3-dihydroindol-2-one
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4-(2-fluorophenyl)-1H-pyrazole;hydrochloride
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6,7-dimethoxy-5,8-dioxonaphthalene-1-carbonitrile
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2-(5-methylpyrimidin-2-yl)-3-phenylbenzonitrile
CID 58954363
4-(1H-pyrazol-4-yl)-1H-pyrazole
CID 2422340
4-anthracen-1-yl-1H-pyrazole
CID 91120049
4-(3,4-dihydro-1H-isochromen-5-yl)-1H-pyrazole
CID 137477380
hydron;1H-pyrazole-4-carbonitrile
CID 174812975
2-tert-butyl-7-(1H-pyrazol-4-yl)-1H-indole
CID 58209175
N-oxido-N-[2-(1H-pyrazol-4-yl)phenyl]hydroxylamine
CID 20850194
4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole
CID 156698831

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1H-pyrazol-4-yl)benzonitrile?
The IUPAC name of 2,3-bis(1H-pyrazol-4-yl)benzonitrile (CID 141438727) is 2,3-bis(1H-pyrazol-4-yl)benzonitrile.
What is the SMILES notation for 2,3-bis(1H-pyrazol-4-yl)benzonitrile?
The canonical SMILES for 2,3-bis(1H-pyrazol-4-yl)benzonitrile is N#Cc1cccc(-c2cn[nH]c2)c1-c1cn[nH]c1.
What is the InChIKey of 2,3-bis(1H-pyrazol-4-yl)benzonitrile?
The InChIKey is CAVSWICLXSDKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5/c14-4-9-2-1-3-12(10-5-15-16-6-10)13(9)11-7-17-18-8-11/h1-3,5-8H,(H,15,16)(H,17,18).
What are the key properties of 2,3-bis(1H-pyrazol-4-yl)benzonitrile?
2,3-bis(1H-pyrazol-4-yl)benzonitrile has a molecular weight of 235.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1H-pyrazol-4-yl)benzonitrile is sourced from PubChem (CID 141438727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).