6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C23H14Cl2N4OS — CID 4149584

IUPAC6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2C1c1ccc(-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C23H14Cl2N4OS/c24-13-6-7-14(16(25)10-13)17-8-9-18(31-17)19-15(11-26)22(27)30-23-20(19)21(28-29-23)12-4-2-1-3-5-12/h1-10,19H,27H2,(H,28,29)
InChIKeyKPPFWCPHHADQJL-UHFFFAOYSA-N
MW465.37 g/mol
LogP6.33
Rot. Bonds3

About 6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 4149584) has the molecular formula C23H14Cl2N4OS and a molecular weight of 465.37 g/mol. Its IUPAC name is 6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID4149584
Molecular FormulaC23H14Cl2N4OS
Molecular Weight465.37 g/mol
Exact Mass464.03
IUPAC Name6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2C1c1ccc(-c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C23H14Cl2N4OS/c24-13-6-7-14(16(25)10-13)17-8-9-18(31-17)19-15(11-26)22(27)30-23-20(19)21(28-29-23)12-4-2-1-3-5-12/h1-10,19H,27H2,(H,28,29)
InChIKeyKPPFWCPHHADQJL-UHFFFAOYSA-N
XLogP6.33
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.37
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 4149584) is 6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2C1c1ccc(-c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is KPPFWCPHHADQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N4OS/c24-13-6-7-14(16(25)10-13)17-8-9-18(31-17)19-15(11-26)22(27)30-23-20(19)21(28-29-23)12-4-2-1-3-5-12/h1-10,19H,27H2,(H,28,29).
What are the key properties of 6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 465.37 g/mol, XLogP of 6.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[5-(2,4-dichlorophenyl)thiophen-2-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 4149584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).