3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile

C14H15ClN4 — CID 115997344

IUPAC3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1c(C)nn(C)c1Cl
InChIInChI=1S/C14H15ClN4/c1-9-4-5-11(7-16)6-13(9)17-8-12-10(2)18-19(3)14(12)15/h4-6,17H,8H2,1-3H3
InChIKeyCYBSKTKVSKEVKO-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.17
Rot. Bonds3

About 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile

3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile (PubChem CID 115997344) has the molecular formula C14H15ClN4 and a molecular weight of 274.75 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
PubChem CID115997344
Molecular FormulaC14H15ClN4
Molecular Weight274.75 g/mol
Exact Mass274.10
IUPAC Name3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCc1c(C)nn(C)c1Cl
InChIInChI=1S/C14H15ClN4/c1-9-4-5-11(7-16)6-13(9)17-8-12-10(2)18-19(3)14(12)15/h4-6,17H,8H2,1-3H3
InChIKeyCYBSKTKVSKEVKO-UHFFFAOYSA-N
XLogP3.17
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 115884776
3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 79236702
4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 133457205
4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 64772889
3-[(5-chlorofuran-2-yl)methylamino]-4-methylbenzonitrile
CID 62105766
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxy-5-methylaniline
CID 115884099
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
3-[(1-ethylimidazol-2-yl)methylamino]-4-methylbenzonitrile
CID 62352424
3-[(2-bromo-5-chlorophenyl)methylamino]-4-methylbenzonitrile
CID 66160570
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]pyrazol-1-yl]ethanol
CID 110928879

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile (CID 115997344) is 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NCc1c(C)nn(C)c1Cl.
What is the InChIKey of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile?
The InChIKey is CYBSKTKVSKEVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-9-4-5-11(7-16)6-13(9)17-8-12-10(2)18-19(3)14(12)15/h4-6,17H,8H2,1-3H3.
What are the key properties of 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile?
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile has a molecular weight of 274.75 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 115997344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).