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

C12H16N4O — CID 700350

IUPAC(4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC[C@H](C)[C@@H]1C(C#N)=C(N)Oc2n[nH]c(C)c21
InChIInChI=1S/C12H16N4O/c1-4-6(2)9-8(5-13)11(14)17-12-10(9)7(3)15-16-12/h6,9H,4,14H2,1-3H3,(H,15,16)/t6-,9+/m0/s1
InChIKeyMGAFCJQULOZDKA-IMTBSYHQSA-N
MW232.29 g/mol
LogP1.93
Rot. Bonds2

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

(4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 700350) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is (4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID700350
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name(4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC[C@H](C)[C@@H]1C(C#N)=C(N)Oc2n[nH]c(C)c21
InChIInChI=1S/C12H16N4O/c1-4-6(2)9-8(5-13)11(14)17-12-10(9)7(3)15-16-12/h6,9H,4,14H2,1-3H3,(H,15,16)/t6-,9+/m0/s1
InChIKeyMGAFCJQULOZDKA-IMTBSYHQSA-N
XLogP1.93
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-6-amino-4-[(2R)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 700348
(4S)-6-amino-3-methyl-4-[(2R)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 764921
(4R)-6-amino-3-methyl-4-[(2S)-pentan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 764920
(4S)-6-amino-4-propan-2-yl-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 742389
6-amino-4-pentan-2-yl-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2881395
(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
(4R)-6-amino-4-pentan-3-yl-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 764926
6-amino-4-(4-bromo-5-ethylthiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2859479

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 700350) is (4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CC[C@H](C)[C@@H]1C(C#N)=C(N)Oc2n[nH]c(C)c21.
What is the InChIKey of (4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is MGAFCJQULOZDKA-IMTBSYHQSA-N. The full InChI is InChI=1S/C12H16N4O/c1-4-6(2)9-8(5-13)11(14)17-12-10(9)7(3)15-16-12/h6,9H,4,14H2,1-3H3,(H,15,16)/t6-,9+/m0/s1.
What are the key properties of (4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 232.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-4-[(2S)-butan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 700350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).