2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile

C22H23ClN4O2S — CID 68505374

IUPAC2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
SMILESCc1nn(Cc2ccc(N3CCCS3(O)O)cc2)c(C)c1-c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C22H23ClN4O2S/c1-15-22(18-6-7-19(13-24)21(23)12-18)16(2)26(25-15)14-17-4-8-20(9-5-17)27-10-3-11-30(27,28)29/h4-9,12,28-29H,3,10-11,14H2,1-2H3
InChIKeyWDHPTVZDADGJEW-UHFFFAOYSA-N
MW442.97 g/mol
LogP5.62
Rot. Bonds4

About 2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile

2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile (PubChem CID 68505374) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
PubChem CID68505374
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
SMILESCc1nn(Cc2ccc(N3CCCS3(O)O)cc2)c(C)c1-c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C22H23ClN4O2S/c1-15-22(18-6-7-19(13-24)21(23)12-18)16(2)26(25-15)14-17-4-8-20(9-5-17)27-10-3-11-30(27,28)29/h4-9,12,28-29H,3,10-11,14H2,1-2H3
InChIKeyWDHPTVZDADGJEW-UHFFFAOYSA-N
XLogP5.62
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline
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2-chloro-4-[3-chloro-5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methyl]pyrazol-4-yl]benzonitrile
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2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
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4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
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4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile
CID 70879459

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile (CID 68505374) is 2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile is Cc1nn(Cc2ccc(N3CCCS3(O)O)cc2)c(C)c1-c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
The InChIKey is WDHPTVZDADGJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-15-22(18-6-7-19(13-24)21(23)12-18)16(2)26(25-15)14-17-4-8-20(9-5-17)27-10-3-11-30(27,28)29/h4-9,12,28-29H,3,10-11,14H2,1-2H3.
What are the key properties of 2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile?
2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile has a molecular weight of 442.97 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile is sourced from PubChem (CID 68505374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).