4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile

C15H16N4O — CID 123705389

IUPAC4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile
SMILESCCc1nn(Cc2ccc(C#N)cc2)c(CC)c1N=O
InChIInChI=1S/C15H16N4O/c1-3-13-15(18-20)14(4-2)19(17-13)10-12-7-5-11(9-16)6-8-12/h5-8H,3-4,10H2,1-2H3
InChIKeyQVHRCMPXKCOPBC-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.33
Rot. Bonds5

About 4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile

4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile (PubChem CID 123705389) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile
PubChem CID123705389
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile
SMILESCCc1nn(Cc2ccc(C#N)cc2)c(CC)c1N=O
InChIInChI=1S/C15H16N4O/c1-3-13-15(18-20)14(4-2)19(17-13)10-12-7-5-11(9-16)6-8-12/h5-8H,3-4,10H2,1-2H3
InChIKeyQVHRCMPXKCOPBC-UHFFFAOYSA-N
XLogP3.33
TPSA71.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile (CID 123705389) is 4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile is CCc1nn(Cc2ccc(C#N)cc2)c(CC)c1N=O.
What is the InChIKey of 4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile?
The InChIKey is QVHRCMPXKCOPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-3-13-15(18-20)14(4-2)19(17-13)10-12-7-5-11(9-16)6-8-12/h5-8H,3-4,10H2,1-2H3.
What are the key properties of 4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile?
4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile has a molecular weight of 268.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-diethyl-4-nitrosopyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 123705389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).