(4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C13H18N4O — CID 764921

IUPAC(4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCC[C@@H](C)[C@H]1C(C#N)=C(N)Oc2n[nH]c(C)c21
InChIInChI=1S/C13H18N4O/c1-4-5-7(2)10-9(6-14)12(15)18-13-11(10)8(3)16-17-13/h7,10H,4-5,15H2,1-3H3,(H,16,17)/t7-,10+/m1/s1
InChIKeyGEZUBMDKXSLRTA-XCBNKYQSSA-N
MW246.31 g/mol
LogP2.32
Rot. Bonds3

About (4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 764921) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID764921
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCC[C@@H](C)[C@H]1C(C#N)=C(N)Oc2n[nH]c(C)c21
InChIInChI=1S/C13H18N4O/c1-4-5-7(2)10-9(6-14)12(15)18-13-11(10)8(3)16-17-13/h7,10H,4-5,15H2,1-3H3,(H,16,17)/t7-,10+/m1/s1
InChIKeyGEZUBMDKXSLRTA-XCBNKYQSSA-N
XLogP2.32
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-6-amino-3-methyl-4-[(2S)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 764920
(4R)-6-amino-4-[(2R)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 700348
(4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 700350
6-amino-4-pentan-2-yl-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2881395
(4S)-6-amino-4-propan-2-yl-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 742389
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
(4S)-6-amino-3-methyl-4-(2,3,5,6-tetramethylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6940547
(4R)-6-amino-4-(4-cyanophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675952
6-amino-4-(4-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3739288
(4S)-6-amino-4-(4-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 682942
6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2859479
6-amino-4-(furan-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 645331

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 764921) is (4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCC[C@@H](C)[C@H]1C(C#N)=C(N)Oc2n[nH]c(C)c21.
What is the InChIKey of (4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is GEZUBMDKXSLRTA-XCBNKYQSSA-N. The full InChI is InChI=1S/C13H18N4O/c1-4-5-7(2)10-9(6-14)12(15)18-13-11(10)8(3)16-17-13/h7,10H,4-5,15H2,1-3H3,(H,16,17)/t7-,10+/m1/s1.
What are the key properties of (4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 764921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).