3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole

C29H19ClFN5OS — CID 44593960

IUPAC3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole
SMILESFc1ccc(-n2cc(Sc3ccc(Cl)cc3)c(-c3ccc(-c4noc(Cc5ccccn5)n4)cc3)n2)cc1
InChIInChI=1S/C29H19ClFN5OS/c30-21-8-14-25(15-9-21)38-26-18-36(24-12-10-22(31)11-13-24)34-28(26)19-4-6-20(7-5-19)29-33-27(37-35-29)17-23-3-1-2-16-32-23/h1-16,18H,17H2
InChIKeyNFMVMZRAPDGSLH-UHFFFAOYSA-N
MW540.02 g/mol
LogP7.52
Rot. Bonds7

About 3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole

3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 44593960) has the molecular formula C29H19ClFN5OS and a molecular weight of 540.02 g/mol. Its IUPAC name is 3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID44593960
Molecular FormulaC29H19ClFN5OS
Molecular Weight540.02 g/mol
Exact Mass539.10
IUPAC Name3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole
SMILESFc1ccc(-n2cc(Sc3ccc(Cl)cc3)c(-c3ccc(-c4noc(Cc5ccccn5)n4)cc3)n2)cc1
InChIInChI=1S/C29H19ClFN5OS/c30-21-8-14-25(15-9-21)38-26-18-36(24-12-10-22(31)11-13-24)34-28(26)19-4-6-20(7-5-19)29-33-27(37-35-29)17-23-3-1-2-16-32-23/h1-16,18H,17H2
InChIKeyNFMVMZRAPDGSLH-UHFFFAOYSA-N
XLogP7.52
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.02
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]propan-1-one
CID 58302259
N-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 55888962
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 26037018
methyl 4-[4-(4-chlorophenyl)sulfanyl-1-pyridin-2-ylpyrazol-3-yl]-2-fluorobenzoate
CID 44595665
4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-3-fluorobenzonitrile
CID 44595392
3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine
CID 44595951
N-[4-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-2-carboxamide
CID 122176663
2-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-5-(2-iodopropan-2-yl)pyrazine
CID 70251875
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 55897601
5-[4-(4-chlorophenyl)sulfanyl-1-(3-fluorophenyl)pyrazol-3-yl]-2-(1,2,4-triazol-1-yl)pyridine
CID 44594961
3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 53277856

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole (CID 44593960) is 3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole is Fc1ccc(-n2cc(Sc3ccc(Cl)cc3)c(-c3ccc(-c4noc(Cc5ccccn5)n4)cc3)n2)cc1.
What is the InChIKey of 3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is NFMVMZRAPDGSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClFN5OS/c30-21-8-14-25(15-9-21)38-26-18-36(24-12-10-22(31)11-13-24)34-28(26)19-4-6-20(7-5-19)29-33-27(37-35-29)17-23-3-1-2-16-32-23/h1-16,18H,17H2.
What are the key properties of 3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole?
3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 540.02 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 44593960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).