2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane

C26H32ClN3O — CID 143769932

IUPAC2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane
SMILESCC.CCCC(c1ccc(OC)cc1C)n1nc(C)c(-c2ccc(C#N)c(Cl)c2)c1C
InChIInChI=1S/C24H26ClN3O.C2H6/c1-6-7-23(21-11-10-20(29-5)12-15(21)2)28-17(4)24(16(3)27-28)18-8-9-19(14-26)22(25)13-18;1-2/h8-13,23H,6-7H2,1-5H3;1-2H3
InChIKeyCHOVBCOYGJINAO-UHFFFAOYSA-N
MW438.02 g/mol
LogP7.42
Rot. Bonds6

About 2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane

2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane (PubChem CID 143769932) has the molecular formula C26H32ClN3O and a molecular weight of 438.02 g/mol. Its IUPAC name is 2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane.

Molecular Properties

Compound Name2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane
PubChem CID143769932
Molecular FormulaC26H32ClN3O
Molecular Weight438.02 g/mol
Exact Mass437.22
IUPAC Name2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane
SMILESCC.CCCC(c1ccc(OC)cc1C)n1nc(C)c(-c2ccc(C#N)c(Cl)c2)c1C
InChIInChI=1S/C24H26ClN3O.C2H6/c1-6-7-23(21-11-10-20(29-5)12-15(21)2)28-17(4)24(16(3)27-28)18-8-9-19(14-26)22(25)13-18;1-2/h8-13,23H,6-7H2,1-5H3;1-2H3
InChIKeyCHOVBCOYGJINAO-UHFFFAOYSA-N
XLogP7.42
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.02
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769975
1-(4-methoxy-2-methylphenyl)butan-1-amine
CID 43198786
butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile
CID 143770032
2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770010
2-chloro-4-[N,2-dimethyl-5-(1,3,5-trimethylpyrazol-4-yl)anilino]benzonitrile
CID 155331595
2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770009
2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride
CID 87476758
4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile
CID 175265520
[4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid
CID 68507122
2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770026
(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile
CID 131124943
(1S)-1-(4-methoxy-2-methylphenyl)pentan-1-amine;hydrochloride
CID 171233420

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane?
The IUPAC name of 2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane (CID 143769932) is 2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane.
What is the SMILES notation for 2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane?
The canonical SMILES for 2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane is CC.CCCC(c1ccc(OC)cc1C)n1nc(C)c(-c2ccc(C#N)c(Cl)c2)c1C.
What is the InChIKey of 2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane?
The InChIKey is CHOVBCOYGJINAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O.C2H6/c1-6-7-23(21-11-10-20(29-5)12-15(21)2)28-17(4)24(16(3)27-28)18-8-9-19(14-26)22(25)13-18;1-2/h8-13,23H,6-7H2,1-5H3;1-2H3.
What are the key properties of 2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane?
2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane has a molecular weight of 438.02 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[1-(4-methoxy-2-methylphenyl)butyl]-3,5-dimethylpyrazol-4-yl]benzonitrile;ethane is sourced from PubChem (CID 143769932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).