4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile

C30H26ClN5S — CID 155554426

IUPAC4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCCCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C30H26ClN5S/c31-25-12-8-24(9-13-25)29-18-27(22-10-14-26(15-11-22)35-16-2-1-3-17-35)34-36(29)30-33-28(20-37-30)23-6-4-21(19-32)5-7-23/h4-15,20,29H,1-3,16-18H2
InChIKeyRLBYKRSCHUVFAG-UHFFFAOYSA-N
MW524.09 g/mol
LogP7.68
Rot. Bonds5

About 4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 155554426) has the molecular formula C30H26ClN5S and a molecular weight of 524.09 g/mol. Its IUPAC name is 4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID155554426
Molecular FormulaC30H26ClN5S
Molecular Weight524.09 g/mol
Exact Mass523.16
IUPAC Name4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCCCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C30H26ClN5S/c31-25-12-8-24(9-13-25)29-18-27(22-10-14-26(15-11-22)35-16-2-1-3-17-35)34-36(29)30-33-28(20-37-30)23-6-4-21(19-32)5-7-23/h4-15,20,29H,1-3,16-18H2
InChIKeyRLBYKRSCHUVFAG-UHFFFAOYSA-N
XLogP7.68
TPSA55.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.09
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile (CID 155554426) is 4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile is N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCCCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is RLBYKRSCHUVFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5S/c31-25-12-8-24(9-13-25)29-18-27(22-10-14-26(15-11-22)35-16-2-1-3-17-35)34-36(29)30-33-28(20-37-30)23-6-4-21(19-32)5-7-23/h4-15,20,29H,1-3,16-18H2.
What are the key properties of 4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 524.09 g/mol, XLogP of 7.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 155554426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).