4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile

C19H9Cl2FN4S — CID 58094733

IUPAC4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccnc(F)c2)sc(-c2ccn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H9Cl2FN4S/c20-11-1-2-12(14(21)8-11)17-13(9-23)18(10-3-5-24-16(22)7-10)27-19(17)15-4-6-25-26-15/h1-8H,(H,25,26)
InChIKeyVUYJAJSZTCVRCR-UHFFFAOYSA-N
MW415.28 g/mol
LogP6.18
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile

4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile (PubChem CID 58094733) has the molecular formula C19H9Cl2FN4S and a molecular weight of 415.28 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile
PubChem CID58094733
Molecular FormulaC19H9Cl2FN4S
Molecular Weight415.28 g/mol
Exact Mass413.99
IUPAC Name4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccnc(F)c2)sc(-c2ccn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H9Cl2FN4S/c20-11-1-2-12(14(21)8-11)17-13(9-23)18(10-3-5-24-16(22)7-10)27-19(17)15-4-6-25-26-15/h1-8H,(H,25,26)
InChIKeyVUYJAJSZTCVRCR-UHFFFAOYSA-N
XLogP6.18
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile (CID 58094733) is 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile is N#Cc1c(-c2ccnc(F)c2)sc(-c2ccn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is VUYJAJSZTCVRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2FN4S/c20-11-1-2-12(14(21)8-11)17-13(9-23)18(10-3-5-24-16(22)7-10)27-19(17)15-4-6-25-26-15/h1-8H,(H,25,26).
What are the key properties of 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 415.28 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-(2-fluoro-4-pyridinyl)-5-(1H-pyrazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 58094733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).