2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile

C14H12Cl3N3 — CID 15116055

IUPAC2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile
SMILESCn1nc(-c2ccc(Cl)cc2Cl)c(Cl)c1C(C)(C)C#N
InChIInChI=1S/C14H12Cl3N3/c1-14(2,7-18)13-11(17)12(19-20(13)3)9-5-4-8(15)6-10(9)16/h4-6H,1-3H3
InChIKeyJMKRSAIVAMJPSY-UHFFFAOYSA-N
MW328.63 g/mol
LogP4.85
Rot. Bonds2

About 2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile

2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile (PubChem CID 15116055) has the molecular formula C14H12Cl3N3 and a molecular weight of 328.63 g/mol. Its IUPAC name is 2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile
PubChem CID15116055
Molecular FormulaC14H12Cl3N3
Molecular Weight328.63 g/mol
Exact Mass327.01
IUPAC Name2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile
SMILESCn1nc(-c2ccc(Cl)cc2Cl)c(Cl)c1C(C)(C)C#N
InChIInChI=1S/C14H12Cl3N3/c1-14(2,7-18)13-11(17)12(19-20(13)3)9-5-4-8(15)6-10(9)16/h4-6H,1-3H3
InChIKeyJMKRSAIVAMJPSY-UHFFFAOYSA-N
XLogP4.85
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.63
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-dichlorophenyl)-1-methylpyrazole-4-carbonitrile
CID 15116022
3-(2,5-dichlorophenyl)-1,4-dimethylpyrazole-5-carbonitrile
CID 86198521
3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide
CID 86198516
3-(4-chloro-2-fluorophenyl)-1-methyl-4,5-bis(trifluoromethyl)pyrazole
CID 18791016
7-(2,4-dichlorophenyl)-2-methylindazole-3-carbonitrile
CID 59702374
5-amino-3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbonitrile
CID 22309990
3-(2,5-dichlorophenyl)-1,4-dimethylpyrazol-5-amine
CID 43158813
(2S)-2-(2,4-dichlorophenyl)-2-fluoropropanenitrile
CID 124567272
3-chloro-4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenol
CID 137317051
5-(2,4-dichlorophenyl)-3-propylimidazol-4-amine
CID 62018478
[4-bromo-5-(2,4-dichlorophenyl)-1-methylpyrazol-3-yl]methanamine
CID 84610147
5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-2-(methylamino)pyridine-3-carbonitrile
CID 68719045

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile (CID 15116055) is 2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile is Cn1nc(-c2ccc(Cl)cc2Cl)c(Cl)c1C(C)(C)C#N.
What is the InChIKey of 2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile?
The InChIKey is JMKRSAIVAMJPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3N3/c1-14(2,7-18)13-11(17)12(19-20(13)3)9-5-4-8(15)6-10(9)16/h4-6H,1-3H3.
What are the key properties of 2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile?
2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile has a molecular weight of 328.63 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(2,4-dichlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanenitrile is sourced from PubChem (CID 15116055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).