(2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile

C13H16N4O2 — CID 939320

IUPAC(2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
SMILESCCc1[nH]nc2c1[C@]1(CCO[C@@H]1C)C(C#N)=C(N)O2
InChIInChI=1S/C13H16N4O2/c1-3-9-10-12(17-16-9)19-11(15)8(6-14)13(10)4-5-18-7(13)2/h7H,3-5,15H2,1-2H3,(H,16,17)/t7-,13+/m1/s1
InChIKeyCIUPEIIWGDUNAE-UHLUBPPHSA-N
MW260.30 g/mol
LogP1.10
Rot. Bonds1

About (2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile

(2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile (PubChem CID 939320) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile.

Molecular Properties

Compound Name(2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
PubChem CID939320
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
SMILESCCc1[nH]nc2c1[C@]1(CCO[C@@H]1C)C(C#N)=C(N)O2
InChIInChI=1S/C13H16N4O2/c1-3-9-10-12(17-16-9)19-11(15)8(6-14)13(10)4-5-18-7(13)2/h7H,3-5,15H2,1-2H3,(H,16,17)/t7-,13+/m1/s1
InChIKeyCIUPEIIWGDUNAE-UHLUBPPHSA-N
XLogP1.10
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2'R,4S)-6-amino-2',3-dimethylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
CID 944487
dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate
CID 102339471
(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
(3'S,4S)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile
CID 7066705
(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
(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
6-amino-3-ethyl-4-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3156166
6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile
CID 1397908
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924
(4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 845682
6-amino-4-(3-bromophenyl)-4-ethyl-3-methyl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 72549697
(4S)-6-amino-3-ethyl-4-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 9497179

Frequently Asked Questions

What is the IUPAC name of (2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile?
The IUPAC name of (2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile (CID 939320) is (2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile.
What is the SMILES notation for (2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile?
The canonical SMILES for (2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile is CCc1[nH]nc2c1[C@]1(CCO[C@@H]1C)C(C#N)=C(N)O2.
What is the InChIKey of (2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile?
The InChIKey is CIUPEIIWGDUNAE-UHLUBPPHSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-9-10-12(17-16-9)19-11(15)8(6-14)13(10)4-5-18-7(13)2/h7H,3-5,15H2,1-2H3,(H,16,17)/t7-,13+/m1/s1.
What are the key properties of (2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile?
(2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile has a molecular weight of 260.30 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile is sourced from PubChem (CID 939320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).