6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C23H26N6O — CID 135132934

IUPAC6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCCc1nn(C(C)(C)C)c2c1C(c1ccc(-n3ccnc3C)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C23H26N6O/c1-6-18-20-19(15-7-9-16(10-8-15)28-12-11-26-14(28)2)17(13-24)21(25)30-22(20)29(27-18)23(3,4)5/h7-12,19H,6,25H2,1-5H3
InChIKeyFVFMTENJOLBYFK-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.91
Rot. Bonds3

About 6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 135132934) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID135132934
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCCc1nn(C(C)(C)C)c2c1C(c1ccc(-n3ccnc3C)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C23H26N6O/c1-6-18-20-19(15-7-9-16(10-8-15)28-12-11-26-14(28)2)17(13-24)21(25)30-22(20)29(27-18)23(3,4)5/h7-12,19H,6,25H2,1-5H3
InChIKeyFVFMTENJOLBYFK-UHFFFAOYSA-N
XLogP3.91
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 135132934) is 6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CCc1nn(C(C)(C)C)c2c1C(c1ccc(-n3ccnc3C)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is FVFMTENJOLBYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-6-18-20-19(15-7-9-16(10-8-15)28-12-11-26-14(28)2)17(13-24)21(25)30-22(20)29(27-18)23(3,4)5/h7-12,19H,6,25H2,1-5H3.
What are the key properties of 6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 402.50 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-tert-butyl-3-ethyl-4-[4-(2-methylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 135132934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).