5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile

C14H13Cl2N3 — CID 58157415

IUPAC5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile
SMILESCC(C)(C)c1cc(C#N)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3/c1-14(2,3)13-7-10(8-17)18-19(13)12-5-4-9(15)6-11(12)16/h4-7H,1-3H3
InChIKeyBNCZBEHVOCYLNM-UHFFFAOYSA-N
MW294.19 g/mol
LogP4.35
Rot. Bonds1

About 5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile

5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile (PubChem CID 58157415) has the molecular formula C14H13Cl2N3 and a molecular weight of 294.19 g/mol. Its IUPAC name is 5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile
PubChem CID58157415
Molecular FormulaC14H13Cl2N3
Molecular Weight294.19 g/mol
Exact Mass293.05
IUPAC Name5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile
SMILESCC(C)(C)c1cc(C#N)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3/c1-14(2,3)13-7-10(8-17)18-19(13)12-5-4-9(15)6-11(12)16/h4-7H,1-3H3
InChIKeyBNCZBEHVOCYLNM-UHFFFAOYSA-N
XLogP4.35
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 145474063
1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile
CID 66839369
1-(2,4-dichlorophenyl)-5-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 13281573
2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one
CID 12898506
5-chloro-1-(2,4-dichlorophenyl)-3-ethylpyrazole
CID 66021764
1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile
CID 94962068
5-tert-butyl-1-(4-chloro-2-methylphenyl)triazole-4-carbonitrile
CID 82195201
1-(2,4-dichlorophenyl)-5-methyl-3-propan-2-yl-1,2,4-triazole
CID 123784071
2-tert-butyl-5-[5-(4-chlorophenyl)-4-cyclopropyl-1-(2,4-dichlorophenyl)pyrazol-3-yl]-1,3,4-oxadiazole
CID 25149435
5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile
CID 82220158
[2-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine
CID 82482816
1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile
CID 39365306

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile (CID 58157415) is 5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile is CC(C)(C)c1cc(C#N)nn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile?
The InChIKey is BNCZBEHVOCYLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3/c1-14(2,3)13-7-10(8-17)18-19(13)12-5-4-9(15)6-11(12)16/h4-7H,1-3H3.
What are the key properties of 5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile?
5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile has a molecular weight of 294.19 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2,4-dichlorophenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 58157415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).