6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C24H24N4O2 — CID 2865476

IUPAC6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2c1C(c1cccc(OCc3ccccc3)c1)C(C#N)=C(N)O2
InChIInChI=1S/C24H24N4O2/c1-24(2,3)21-20-19(18(13-25)22(26)30-23(20)28-27-21)16-10-7-11-17(12-16)29-14-15-8-5-4-6-9-15/h4-12,19H,14,26H2,1-3H3,(H,27,28)
InChIKeyWCHCGNGSJYFXMZ-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.50
Rot. Bonds4

About 6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 2865476) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID2865476
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2c1C(c1cccc(OCc3ccccc3)c1)C(C#N)=C(N)O2
InChIInChI=1S/C24H24N4O2/c1-24(2,3)21-20-19(18(13-25)22(26)30-23(20)28-27-21)16-10-7-11-17(12-16)29-14-15-8-5-4-6-9-15/h4-12,19H,14,26H2,1-3H3,(H,27,28)
InChIKeyWCHCGNGSJYFXMZ-UHFFFAOYSA-N
XLogP4.50
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2196151
6-amino-3-(methoxymethyl)-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4237700
(4S)-6-amino-3-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1089914
(4R)-6-amino-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119463
(4R)-6-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 978930
(4S)-6-amino-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119468
(4R)-6-amino-3-tert-butyl-4-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1304794
(4S)-6-amino-3-tert-butyl-4-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1304798
(4S)-6-amino-3-tert-butyl-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701585
(4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1397745
(4R)-6-amino-4-benzyl-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6546788
(4S)-6-amino-3-(4-methoxyphenyl)-4-[3-[(3-methylphenyl)methoxy]phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 51617689

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 2865476) is 6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CC(C)(C)c1[nH]nc2c1C(c1cccc(OCc3ccccc3)c1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is WCHCGNGSJYFXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-24(2,3)21-20-19(18(13-25)22(26)30-23(20)28-27-21)16-10-7-11-17(12-16)29-14-15-8-5-4-6-9-15/h4-12,19H,14,26H2,1-3H3,(H,27,28).
What are the key properties of 6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 400.48 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 2865476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).