5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile

C20H11ClFN5S — CID 44594816

IUPAC5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2nn(-c3cncc(F)c3)cc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H11ClFN5S/c21-14-2-5-18(6-3-14)28-19-12-27(17-7-15(22)10-24-11-17)26-20(19)13-1-4-16(8-23)25-9-13/h1-7,9-12H
InChIKeyKHRIMCPFUIOZQG-UHFFFAOYSA-N
MW407.86 g/mol
LogP5.14
Rot. Bonds4

About 5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile

5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile (PubChem CID 44594816) has the molecular formula C20H11ClFN5S and a molecular weight of 407.86 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile
PubChem CID44594816
Molecular FormulaC20H11ClFN5S
Molecular Weight407.86 g/mol
Exact Mass407.04
IUPAC Name5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2nn(-c3cncc(F)c3)cc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H11ClFN5S/c21-14-2-5-18(6-3-14)28-19-12-27(17-7-15(22)10-24-11-17)26-20(19)13-1-4-16(8-23)25-9-13/h1-7,9-12H
InChIKeyKHRIMCPFUIOZQG-UHFFFAOYSA-N
XLogP5.14
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.86
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile (CID 44594816) is 5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile is N#Cc1ccc(-c2nn(-c3cncc(F)c3)cc2Sc2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile?
The InChIKey is KHRIMCPFUIOZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClFN5S/c21-14-2-5-18(6-3-14)28-19-12-27(17-7-15(22)10-24-11-17)26-20(19)13-1-4-16(8-23)25-9-13/h1-7,9-12H.
What are the key properties of 5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile?
5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile has a molecular weight of 407.86 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)pyrazol-3-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 44594816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).