(4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C25H23BrN4O — CID 1213882

IUPAC(4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc(C4CCCCC4)cc3)c2[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C25H23BrN4O/c26-19-12-10-17(11-13-19)21-20(14-27)24(28)31-25-22(21)23(29-30-25)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h6-13,15,21H,1-5,28H2,(H,29,30)/t21-/m0/s1
InChIKeyZVJYRUYLCSYWPE-NRFANRHFSA-N
MW475.39 g/mol
LogP6.11
Rot. Bonds3

About (4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1213882) has the molecular formula C25H23BrN4O and a molecular weight of 475.39 g/mol. Its IUPAC name is (4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1213882
Molecular FormulaC25H23BrN4O
Molecular Weight475.39 g/mol
Exact Mass474.11
IUPAC Name(4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc(C4CCCCC4)cc3)c2[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C25H23BrN4O/c26-19-12-10-17(11-13-19)21-20(14-27)24(28)31-25-22(21)23(29-30-25)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h6-13,15,21H,1-5,28H2,(H,29,30)/t21-/m0/s1
InChIKeyZVJYRUYLCSYWPE-NRFANRHFSA-N
XLogP6.11
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1213882) is (4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3ccc(C4CCCCC4)cc3)c2[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is ZVJYRUYLCSYWPE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23BrN4O/c26-19-12-10-17(11-13-19)21-20(14-27)24(28)31-25-22(21)23(29-30-25)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h6-13,15,21H,1-5,28H2,(H,29,30)/t21-/m0/s1.
What are the key properties of (4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 475.39 g/mol, XLogP of 6.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(4-bromophenyl)-3-(4-cyclohexylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1213882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).