6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile

C21H25N5O — CID 1397908

IUPAC6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile
SMILESCCCc1[nH]nc2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2
InChIInChI=1S/C21H25N5O/c1-2-6-17-18-20(25-24-17)27-19(23)16(13-22)21(18)9-11-26(12-10-21)14-15-7-4-3-5-8-15/h3-5,7-8H,2,6,9-12,14,23H2,1H3,(H,24,25)
InChIKeyJWHPBICAJWIELC-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.98
Rot. Bonds4

About 6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile

6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile (PubChem CID 1397908) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile
PubChem CID1397908
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile
SMILESCCCc1[nH]nc2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2
InChIInChI=1S/C21H25N5O/c1-2-6-17-18-20(25-24-17)27-19(23)16(13-22)21(18)9-11-26(12-10-21)14-15-7-4-3-5-8-15/h3-5,7-8H,2,6,9-12,14,23H2,1H3,(H,24,25)
InChIKeyJWHPBICAJWIELC-UHFFFAOYSA-N
XLogP2.98
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828
(4R)-6-amino-1'-ethyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 941592
6-amino-1'-[(3,4-dichlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3918089
(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1392360
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924
2-amino-1'-benzyl-7,7-dimethyl-5-oxospiro[6,8-dihydrochromene-4,4'-piperidine]-3-carbonitrile
CID 655559
CID 176523583
CID 176523583
2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile
CID 912111
6-amino-4-benzyl-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 644636
(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 40732117
(4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 845682
(2'R,4S)-6-amino-3-ethyl-2'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-oxolane]-5-carbonitrile
CID 939320

Frequently Asked Questions

What is the IUPAC name of 6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile?
The IUPAC name of 6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile (CID 1397908) is 6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile.
What is the SMILES notation for 6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile?
The canonical SMILES for 6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile is CCCc1[nH]nc2c1C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile?
The InChIKey is JWHPBICAJWIELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-2-6-17-18-20(25-24-17)27-19(23)16(13-22)21(18)9-11-26(12-10-21)14-15-7-4-3-5-8-15/h3-5,7-8H,2,6,9-12,14,23H2,1H3,(H,24,25).
What are the key properties of 6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile?
6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile has a molecular weight of 363.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1'-benzyl-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 1397908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).