5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile

C15H10Cl2N4O — CID 22120889

IUPAC5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile
SMILESCc1cc(Cl)c(-n2nc(C#N)c(-c3ccco3)c2N)c(Cl)c1
InChIInChI=1S/C15H10Cl2N4O/c1-8-5-9(16)14(10(17)6-8)21-15(19)13(11(7-18)20-21)12-3-2-4-22-12/h2-6H,19H2,1H3
InChIKeyDXTUPFRXDMTMLU-UHFFFAOYSA-N
MW333.18 g/mol
LogP4.20
Rot. Bonds2

About 5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile

5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile (PubChem CID 22120889) has the molecular formula C15H10Cl2N4O and a molecular weight of 333.18 g/mol. Its IUPAC name is 5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile
PubChem CID22120889
Molecular FormulaC15H10Cl2N4O
Molecular Weight333.18 g/mol
Exact Mass332.02
IUPAC Name5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile
SMILESCc1cc(Cl)c(-n2nc(C#N)c(-c3ccco3)c2N)c(Cl)c1
InChIInChI=1S/C15H10Cl2N4O/c1-8-5-9(16)14(10(17)6-8)21-15(19)13(11(7-18)20-21)12-3-2-4-22-12/h2-6H,19H2,1H3
InChIKeyDXTUPFRXDMTMLU-UHFFFAOYSA-N
XLogP4.20
TPSA80.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile (CID 22120889) is 5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile is Cc1cc(Cl)c(-n2nc(C#N)c(-c3ccco3)c2N)c(Cl)c1.
What is the InChIKey of 5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile?
The InChIKey is DXTUPFRXDMTMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4O/c1-8-5-9(16)14(10(17)6-8)21-15(19)13(11(7-18)20-21)12-3-2-4-22-12/h2-6H,19H2,1H3.
What are the key properties of 5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile?
5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile has a molecular weight of 333.18 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,6-dichloro-4-methylphenyl)-4-(furan-2-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 22120889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).