(3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile

C16H24N5O+ — CID 7066706

IUPAC(3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile
SMILESCCCc1[nH]nc2c1[C@@]1(CC[NH+](C)C[C@H]1C)C(C#N)=C(N)O2
InChIInChI=1S/C16H23N5O/c1-4-5-12-13-15(20-19-12)22-14(18)11(8-17)16(13)6-7-21(3)9-10(16)2/h10H,4-7,9,18H2,1-3H3,(H,19,20)/p+1/t10-,16-/m1/s1
InChIKeyFZCHSDCLWQAGAW-QLJPJBMISA-O
MW302.40 g/mol
LogP0.24
Rot. Bonds2

About (3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile

(3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile (PubChem CID 7066706) has the molecular formula C16H24N5O+ and a molecular weight of 302.40 g/mol. Its IUPAC name is (3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile.

Molecular Properties

Compound Name(3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile
PubChem CID7066706
Molecular FormulaC16H24N5O+
Molecular Weight302.40 g/mol
Exact Mass302.20
IUPAC Name(3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile
SMILESCCCc1[nH]nc2c1[C@@]1(CC[NH+](C)C[C@H]1C)C(C#N)=C(N)O2
InChIInChI=1S/C16H23N5O/c1-4-5-12-13-15(20-19-12)22-14(18)11(8-17)16(13)6-7-21(3)9-10(16)2/h10H,4-7,9,18H2,1-3H3,(H,19,20)/p+1/t10-,16-/m1/s1
InChIKeyFZCHSDCLWQAGAW-QLJPJBMISA-O
XLogP0.24
TPSA92.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(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
(2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
CID 939320
6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile
CID 1397908
(2'R,4S)-6-amino-2',3-dimethylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
CID 944487
(4S)-6-amino-4-propan-2-yl-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 742389
(4R)-6-amino-1'-ethyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 941592
(4S)-6-amino-2'-oxo-1'-propan-2-yl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1395708
(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
dimethyl 6-amino-5-cyano-3-ethyl-2H-pyrano[2,3-c]pyrazole-4,4-dicarboxylate
CID 102339471
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828
6-amino-1'-[(3,4-dichlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3918089

Frequently Asked Questions

What is the IUPAC name of (3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile?
The IUPAC name of (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) is (3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile.
What is the SMILES notation for (3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile?
The canonical SMILES for (3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile is CCCc1[nH]nc2c1[C@@]1(CC[NH+](C)C[C@H]1C)C(C#N)=C(N)O2.
What is the InChIKey of (3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile?
The InChIKey is FZCHSDCLWQAGAW-QLJPJBMISA-O. The full InChI is InChI=1S/C16H23N5O/c1-4-5-12-13-15(20-19-12)22-14(18)11(8-17)16(13)6-7-21(3)9-10(16)2/h10H,4-7,9,18H2,1-3H3,(H,19,20)/p+1/t10-,16-/m1/s1.
What are the key properties of (3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile?
(3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile has a molecular weight of 302.40 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4R)-6-amino-1',3'-dimethyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidin-1-ium]-5-carbonitrile is sourced from PubChem (CID 7066706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).