2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile

C22H22ClN3O — CID 143869310

IUPAC2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile
SMILESCCCc1ccc(OCc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1
InChIInChI=1S/C22H22ClN3O/c1-4-5-17-6-10-20(11-7-17)27-14-21-15(2)25-26(16(21)3)19-9-8-18(13-24)22(23)12-19/h6-12H,4-5,14H2,1-3H3
InChIKeyUWMDHZJRQDCRSE-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.55
Rot. Bonds6

About 2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile

2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile (PubChem CID 143869310) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile
PubChem CID143869310
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile
SMILESCCCc1ccc(OCc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1
InChIInChI=1S/C22H22ClN3O/c1-4-5-17-6-10-20(11-7-17)27-14-21-15(2)25-26(16(21)3)19-9-8-18(13-24)22(23)12-19/h6-12H,4-5,14H2,1-3H3
InChIKeyUWMDHZJRQDCRSE-UHFFFAOYSA-N
XLogP5.55
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile
CID 68967000
N-[4-[[1-(4-cyano-3-iodophenyl)-3,5-dimethylpyrazol-4-yl]methoxy]phenyl]acetamide
CID 70961261
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methylbenzonitrile
CID 81281768
[(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate
CID 89143219
2-chloro-4-[(4-ethylphenyl)methoxy]benzonitrile
CID 102723978
2-methoxy-4-[(4-propylphenoxy)methyl]benzonitrile
CID 106788610
2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 79220516
2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile
CID 68969999
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447
2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
CID 57400048
ethyl 1-(3-chloro-4-cyanophenyl)-4-[[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 68967950

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile (CID 143869310) is 2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile is CCCc1ccc(OCc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1.
What is the InChIKey of 2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile?
The InChIKey is UWMDHZJRQDCRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-4-5-17-6-10-20(11-7-17)27-14-21-15(2)25-26(16(21)3)19-9-8-18(13-24)22(23)12-19/h6-12H,4-5,14H2,1-3H3.
What are the key properties of 2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile?
2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile has a molecular weight of 379.89 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 143869310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).