5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile

C12H10BrN3O — CID 65339635

IUPAC5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(Cn2cc(Br)cn2)cc1C#N
InChIInChI=1S/C12H10BrN3O/c1-17-12-3-2-9(4-10(12)5-14)7-16-8-11(13)6-15-16/h2-4,6,8H,7H2,1H3
InChIKeyNOVVWMIGRLSZFZ-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.57
Rot. Bonds3

About 5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile

5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 65339635) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID65339635
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(Cn2cc(Br)cn2)cc1C#N
InChIInChI=1S/C12H10BrN3O/c1-17-12-3-2-9(4-10(12)5-14)7-16-8-11(13)6-15-16/h2-4,6,8H,7H2,1H3
InChIKeyNOVVWMIGRLSZFZ-UHFFFAOYSA-N
XLogP2.57
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
5-(indazol-1-ylmethyl)-2-methoxybenzonitrile
CID 65344079
(3-cyano-4-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 65339738
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
methyl 3-[(3-cyano-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65339391
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
4-[(4-ethylpyrazol-1-yl)methyl]-2-fluorobenzonitrile
CID 172608047
2-methoxy-4-[(3-methylpyrazol-1-yl)methyl]benzonitrile
CID 106788437

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile (CID 65339635) is 5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile is COc1ccc(Cn2cc(Br)cn2)cc1C#N.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is NOVVWMIGRLSZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c1-17-12-3-2-9(4-10(12)5-14)7-16-8-11(13)6-15-16/h2-4,6,8H,7H2,1H3.
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile?
5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 292.14 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromopyrazol-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65339635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).