3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile

C19H16BrN3O — CID 169006656

IUPAC3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile
SMILESCOc1ccc(Cn2nc(CBr)cc2-c2cccc(C#N)c2)cc1
InChIInChI=1S/C19H16BrN3O/c1-24-18-7-5-14(6-8-18)13-23-19(10-17(11-20)22-23)16-4-2-3-15(9-16)12-21/h2-10H,11,13H2,1H3
InChIKeySMRCBNVURHXUTG-UHFFFAOYSA-N
MW382.26 g/mol
LogP4.37
Rot. Bonds5

About 3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile

3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile (PubChem CID 169006656) has the molecular formula C19H16BrN3O and a molecular weight of 382.26 g/mol. Its IUPAC name is 3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile
PubChem CID169006656
Molecular FormulaC19H16BrN3O
Molecular Weight382.26 g/mol
Exact Mass381.05
IUPAC Name3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile
SMILESCOc1ccc(Cn2nc(CBr)cc2-c2cccc(C#N)c2)cc1
InChIInChI=1S/C19H16BrN3O/c1-24-18-7-5-14(6-8-18)13-23-19(10-17(11-20)22-23)16-4-2-3-15(9-16)12-21/h2-10H,11,13H2,1H3
InChIKeySMRCBNVURHXUTG-UHFFFAOYSA-N
XLogP4.37
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-benzyl-5-(3-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82072444
[5-[3-(hydroxymethyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]methylphosphonic acid
CID 155254192
3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile
CID 167877413
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]benzonitrile
CID 27092177
3-(3-methoxyphenyl)benzonitrile
CID 4189594
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
4-bromo-3,5-bis(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrazole
CID 19586223
3,5-bis(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrazole
CID 19587078
5-(3-ethynylphenyl)-2-[(4-methoxyphenyl)methyl]tetrazole
CID 139773547
3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile
CID 67111062
2-(1-benzyl-5-phenylpyrazol-3-yl)acetonitrile
CID 67324306

Frequently Asked Questions

What is the IUPAC name of 3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile (CID 169006656) is 3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile is COc1ccc(Cn2nc(CBr)cc2-c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile?
The InChIKey is SMRCBNVURHXUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O/c1-24-18-7-5-14(6-8-18)13-23-19(10-17(11-20)22-23)16-4-2-3-15(9-16)12-21/h2-10H,11,13H2,1H3.
What are the key properties of 3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile?
3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile has a molecular weight of 382.26 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 169006656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).