4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile

C14H15BrN4O — CID 107797338

IUPAC4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCOc1c(CNc2cc(Br)ccc2C#N)c(C)nn1C
InChIInChI=1S/C14H15BrN4O/c1-9-12(14(20-3)19(2)18-9)8-17-13-6-11(15)5-4-10(13)7-16/h4-6,17H,8H2,1-3H3
InChIKeyDDADELSOOJVHTE-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.98
Rot. Bonds4

About 4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile

4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 107797338) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID107797338
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCOc1c(CNc2cc(Br)ccc2C#N)c(C)nn1C
InChIInChI=1S/C14H15BrN4O/c1-9-12(14(20-3)19(2)18-9)8-17-13-6-11(15)5-4-10(13)7-16/h4-6,17H,8H2,1-3H3
InChIKeyDDADELSOOJVHTE-UHFFFAOYSA-N
XLogP2.98
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 114901997
4-chloro-2-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 133445835
4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 86792690
6-bromo-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 104599966
4-bromo-2,3-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 107787532
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,6-dimethylpyridin-3-amine
CID 104624437
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 115884025
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
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2-(4-bromophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-2-amine
CID 115608408
6-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 86791062
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-methylsulfanylaniline
CID 115884163
4-bromo-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 114002509

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile (CID 107797338) is 4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile is COc1c(CNc2cc(Br)ccc2C#N)c(C)nn1C.
What is the InChIKey of 4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is DDADELSOOJVHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-9-12(14(20-3)19(2)18-9)8-17-13-6-11(15)5-4-10(13)7-16/h4-6,17H,8H2,1-3H3.
What are the key properties of 4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile?
4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 335.21 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 107797338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).