1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile

C19H10ClN5O3 — CID 70675439

IUPAC1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile
SMILESN#CC1=C(N)n2c(=O)c3ccccc3c(=O)n2C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C19H10ClN5O3/c20-9-5-6-14-12(7-9)19(18(28)23-14)13(8-21)15(22)24-16(26)10-3-1-2-4-11(10)17(27)25(19)24/h1-7H,22H2,(H,23,28)
InChIKeyBCPDTWXYOGWIFB-UHFFFAOYSA-N
MW391.77 g/mol
LogP1.18
Rot. Bonds

About 1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile

1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile (PubChem CID 70675439) has the molecular formula C19H10ClN5O3 and a molecular weight of 391.77 g/mol. Its IUPAC name is 1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile.

Molecular Properties

Compound Name1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile
PubChem CID70675439
Molecular FormulaC19H10ClN5O3
Molecular Weight391.77 g/mol
Exact Mass391.05
IUPAC Name1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile
SMILESN#CC1=C(N)n2c(=O)c3ccccc3c(=O)n2C12C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C19H10ClN5O3/c20-9-5-6-14-12(7-9)19(18(28)23-14)13(8-21)15(22)24-16(26)10-3-1-2-4-11(10)17(27)25(19)24/h1-7H,22H2,(H,23,28)
InChIKeyBCPDTWXYOGWIFB-UHFFFAOYSA-N
XLogP1.18
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile?
The IUPAC name of 1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile (CID 70675439) is 1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile.
What is the SMILES notation for 1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile?
The canonical SMILES for 1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile is N#CC1=C(N)n2c(=O)c3ccccc3c(=O)n2C12C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of 1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile?
The InChIKey is BCPDTWXYOGWIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClN5O3/c20-9-5-6-14-12(7-9)19(18(28)23-14)13(8-21)15(22)24-16(26)10-3-1-2-4-11(10)17(27)25(19)24/h1-7H,22H2,(H,23,28).
What are the key properties of 1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile?
1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile has a molecular weight of 391.77 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-amino-5-chloro-2,5',10'-trioxospiro[1H-indole-3,3'-pyrazolo[1,2-b]phthalazine]-2'-carbonitrile is sourced from PubChem (CID 70675439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).