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

C24H24N4O2 — CID 2196151

IUPAC(4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2c1[C@@H](c1ccc(OCc3ccccc3)cc1)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)16-9-11-17(12-10-16)29-14-15-7-5-4-6-8-15/h4-12,19H,14,26H2,1-3H3,(H,27,28)/t19-/m0/s1
InChIKeyFAHYQTOXHSLQFW-IBGZPJMESA-N
MW400.48 g/mol
LogP4.50
Rot. Bonds4

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

(4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 2196151) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID2196151
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name(4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2c1[C@@H](c1ccc(OCc3ccccc3)cc1)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)16-9-11-17(12-10-16)29-14-15-7-5-4-6-8-15/h4-12,19H,14,26H2,1-3H3,(H,27,28)/t19-/m0/s1
InChIKeyFAHYQTOXHSLQFW-IBGZPJMESA-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

6-amino-3-tert-butyl-4-(3-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865476
(4S)-6-amino-3-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1089914
(4S)-6-amino-3-tert-butyl-4-[4-(trifluoromethoxy)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1002419
6-amino-3-tert-butyl-4-(4-hydroxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155429
[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate
CID 1279486
6-amino-4-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3814864
(4S)-6-amino-3-(3-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1397745
(4R)-6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1314457
(4R)-6-amino-4-benzyl-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6546788
methyl 4-[6-amino-5-cyano-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]benzoate
CID 3814911
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 2196151) is (4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CC(C)(C)c1[nH]nc2c1[C@@H](c1ccc(OCc3ccccc3)cc1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is FAHYQTOXHSLQFW-IBGZPJMESA-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)16-9-11-17(12-10-16)29-14-15-7-5-4-6-8-15/h4-12,19H,14,26H2,1-3H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-tert-butyl-4-(4-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 (4S)-6-amino-3-tert-butyl-4-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 2196151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).