3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile

C14H15ClN4 — CID 79236702

IUPAC3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)c(C)c1CNc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H15ClN4/c1-9-12(10(2)19(3)18-9)8-17-14-5-4-11(7-16)6-13(14)15/h4-6,17H,8H2,1-3H3
InChIKeyTXBDZVYMELBUAJ-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.17
Rot. Bonds3

About 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile

3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile (PubChem CID 79236702) has the molecular formula C14H15ClN4 and a molecular weight of 274.75 g/mol. Its IUPAC name is 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
PubChem CID79236702
Molecular FormulaC14H15ClN4
Molecular Weight274.75 g/mol
Exact Mass274.10
IUPAC Name3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
SMILESCc1nn(C)c(C)c1CNc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H15ClN4/c1-9-12(10(2)19(3)18-9)8-17-14-5-4-11(7-16)6-13(14)15/h4-6,17H,8H2,1-3H3
InChIKeyTXBDZVYMELBUAJ-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

4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 133457205
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methylbenzonitrile
CID 115997344
3-chloro-4-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]benzonitrile
CID 107807356
2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 115755792
3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
CID 107807730
4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 114901997
4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 60776965
3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 114003414
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 115884776
2-fluoro-6-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 43580157
3-chloro-2-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
CID 100619549
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile (CID 79236702) is 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile is Cc1nn(C)c(C)c1CNc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is TXBDZVYMELBUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-9-12(10(2)19(3)18-9)8-17-14-5-4-11(7-16)6-13(14)15/h4-6,17H,8H2,1-3H3.
What are the key properties of 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile?
3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile 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-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 79236702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).