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

C21H18N4O — CID 878456

IUPAC(4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@H]1CCc1ccccc1
InChIInChI=1S/C21H18N4O/c22-13-17-16(12-11-14-7-3-1-4-8-14)18-19(15-9-5-2-6-10-15)24-25-21(18)26-20(17)23/h1-10,16H,11-12,23H2,(H,24,25)/t16-/m0/s1
InChIKeyMEGWUQDENBUDFU-INIZCTEOSA-N
MW342.40 g/mol
LogP3.88
Rot. Bonds4

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

(4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 878456) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is (4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID878456
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name(4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@H]1CCc1ccccc1
InChIInChI=1S/C21H18N4O/c22-13-17-16(12-11-14-7-3-1-4-8-14)18-19(15-9-5-2-6-10-15)24-25-21(18)26-20(17)23/h1-10,16H,11-12,23H2,(H,24,25)/t16-/m0/s1
InChIKeyMEGWUQDENBUDFU-INIZCTEOSA-N
XLogP3.88
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-4-(2-methylpropyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2881667
(4R)-6-amino-4-cyclohexyl-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 716985
(4S)-6-amino-4-(2-iodophenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044730
(4R)-6-amino-4-pentan-3-yl-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 764926
6-amino-4-(2-bromophenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3569451
(4R)-6-amino-3-(4-phenylphenyl)-4-pyridin-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6547333
6-amino-4-pentan-2-yl-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2881395
(4R)-6-amino-4-[(1S)-cyclohex-3-en-1-yl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 716966
6-amino-4-benzyl-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 644636
(4S)-6-amino-4-benzyl-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40773409
6-amino-4-(4-methoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3125753
(4R)-6-amino-4-(2,3-dichlorophenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1115061

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 878456) is (4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@H]1CCc1ccccc1.
What is the InChIKey of (4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is MEGWUQDENBUDFU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18N4O/c22-13-17-16(12-11-14-7-3-1-4-8-14)18-19(15-9-5-2-6-10-15)24-25-21(18)26-20(17)23/h1-10,16H,11-12,23H2,(H,24,25)/t16-/m0/s1.
What are the key properties of (4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-phenyl-4-(2-phenylethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 878456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).