5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile

C13H7Cl2N5S — CID 2086960

IUPAC5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1N
InChIInChI=1S/C13H7Cl2N5S/c14-9-2-1-7(3-10(9)15)11-6-21-13(19-11)20-12(17)8(4-16)5-18-20/h1-3,5-6H,17H2
InChIKeyKOXAMZUHVITMFO-UHFFFAOYSA-N
MW336.21 g/mol
LogP3.76
Rot. Bonds2

About 5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile

5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile (PubChem CID 2086960) has the molecular formula C13H7Cl2N5S and a molecular weight of 336.21 g/mol. Its IUPAC name is 5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile
PubChem CID2086960
Molecular FormulaC13H7Cl2N5S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1N
InChIInChI=1S/C13H7Cl2N5S/c14-9-2-1-7(3-10(9)15)11-6-21-13(19-11)20-12(17)8(4-16)5-18-20/h1-3,5-6H,17H2
InChIKeyKOXAMZUHVITMFO-UHFFFAOYSA-N
XLogP3.76
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile (CID 2086960) is 5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile is N#Cc1cnn(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1N.
What is the InChIKey of 5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile?
The InChIKey is KOXAMZUHVITMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N5S/c14-9-2-1-7(3-10(9)15)11-6-21-13(19-11)20-12(17)8(4-16)5-18-20/h1-3,5-6H,17H2.
What are the key properties of 5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile?
5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile has a molecular weight of 336.21 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 2086960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).