3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile

C14H14Cl2N4 — CID 107807730

IUPAC3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
SMILESCCc1nn(C)c(CNc2ccc(C#N)cc2Cl)c1Cl
InChIInChI=1S/C14H14Cl2N4/c1-3-11-14(16)13(20(2)19-11)8-18-12-5-4-9(7-17)6-10(12)15/h4-6,18H,3,8H2,1-2H3
InChIKeyBSDOXRNZNMGYHG-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.77
Rot. Bonds4

About 3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile

3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile (PubChem CID 107807730) has the molecular formula C14H14Cl2N4 and a molecular weight of 309.20 g/mol. Its IUPAC name is 3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
PubChem CID107807730
Molecular FormulaC14H14Cl2N4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Name3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
SMILESCCc1nn(C)c(CNc2ccc(C#N)cc2Cl)c1Cl
InChIInChI=1S/C14H14Cl2N4/c1-3-11-14(16)13(20(2)19-11)8-18-12-5-4-9(7-17)6-10(12)15/h4-6,18H,3,8H2,1-2H3
InChIKeyBSDOXRNZNMGYHG-UHFFFAOYSA-N
XLogP3.77
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]-5-fluorobenzonitrile
CID 82016193
3-bromo-4-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
CID 107789985
3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 79236702
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
2-bromo-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methylaniline
CID 82757818
3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
CID 64680342
5-bromo-2-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]benzonitrile
CID 82693849
3-chloro-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]benzonitrile
CID 114003414
3-chloro-4-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
CID 107807317
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-chloro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 63092764
3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
CID 63092929

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile (CID 107807730) is 3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile is CCc1nn(C)c(CNc2ccc(C#N)cc2Cl)c1Cl.
What is the InChIKey of 3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile?
The InChIKey is BSDOXRNZNMGYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4/c1-3-11-14(16)13(20(2)19-11)8-18-12-5-4-9(7-17)6-10(12)15/h4-6,18H,3,8H2,1-2H3.
What are the key properties of 3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile?
3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile has a molecular weight of 309.20 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 107807730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).