(1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile

C13H14N4O3 — CID 40823483

IUPAC(1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile
SMILESCc1[nH]nc2c1[C@]1(CC[C@H]3CO[C@@H]1O3)C(C#N)=C(N)O2
InChIInChI=1S/C13H14N4O3/c1-6-9-11(17-16-6)20-10(15)8(4-14)13(9)3-2-7-5-18-12(13)19-7/h7,12H,2-3,5,15H2,1H3,(H,16,17)/t7-,12+,13-/m0/s1
InChIKeyBMRWNUGNONREHY-YLJLNXRRSA-N
MW274.28 g/mol
LogP0.58
Rot. Bonds

About (1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile

(1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile (PubChem CID 40823483) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is (1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile.

Molecular Properties

Compound Name(1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile
PubChem CID40823483
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name(1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile
SMILESCc1[nH]nc2c1[C@]1(CC[C@H]3CO[C@@H]1O3)C(C#N)=C(N)O2
InChIInChI=1S/C13H14N4O3/c1-6-9-11(17-16-6)20-10(15)8(4-14)13(9)3-2-7-5-18-12(13)19-7/h7,12H,2-3,5,15H2,1H3,(H,16,17)/t7-,12+,13-/m0/s1
InChIKeyBMRWNUGNONREHY-YLJLNXRRSA-N
XLogP0.58
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile with MolForge

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Related Compounds

(1'S,4S,5'R)-6-amino-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile
CID 40823485
(2'R,4S)-6-amino-2',3-dimethylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
CID 944487
(2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
CID 939320
6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile
CID 12924203
(3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile
CID 7066706
(3R)-6'-amino-5-bromo-3'-methyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 1035480
6'-amino-6-bromo-3',5-dimethyl-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 4266586
6-amino-4-(3-bromophenyl)-4-ethyl-3-methyl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 72549697
(3'S,4S)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile
CID 7066705
6-amino-4-[5-(3-chlorophenyl)furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3158963
(4S)-6-amino-1'-ethyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 942983
(4S)-6-amino-3-methyl-4-(2,3,5,6-tetramethylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6940547

Frequently Asked Questions

What is the IUPAC name of (1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile?
The IUPAC name of (1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile (CID 40823483) is (1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile.
What is the SMILES notation for (1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile?
The canonical SMILES for (1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile is Cc1[nH]nc2c1[C@]1(CC[C@H]3CO[C@@H]1O3)C(C#N)=C(N)O2.
What is the InChIKey of (1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile?
The InChIKey is BMRWNUGNONREHY-YLJLNXRRSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-6-9-11(17-16-6)20-10(15)8(4-14)13(9)3-2-7-5-18-12(13)19-7/h7,12H,2-3,5,15H2,1H3,(H,16,17)/t7-,12+,13-/m0/s1.
What are the key properties of (1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile?
(1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile has a molecular weight of 274.28 g/mol, XLogP of 0.58, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4S,5'R)-6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-6,8-dioxabicyclo[3.2.1]octane]-5-carbonitrile is sourced from PubChem (CID 40823483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).