9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one

C14H13N5OS — CID 138527169

IUPAC9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one
SMILESCc1[nH]ncc1-c1cc2nc3n(c(=O)c2s1)C31CCCN1
InChIInChI=1S/C14H13N5OS/c1-7-8(6-16-18-7)10-5-9-11(21-10)12(20)19-13(17-9)14(19)3-2-4-15-14/h5-6,15H,2-4H2,1H3,(H,16,18)
InChIKeyTXOIXVAJWLHJDO-UHFFFAOYSA-N
MW299.36 g/mol
LogP1.55
Rot. Bonds1

About 9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one

9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one (PubChem CID 138527169) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one.

Molecular Properties

Compound Name9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one
PubChem CID138527169
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one
SMILESCc1[nH]ncc1-c1cc2nc3n(c(=O)c2s1)C31CCCN1
InChIInChI=1S/C14H13N5OS/c1-7-8(6-16-18-7)10-5-9-11(21-10)12(20)19-13(17-9)14(19)3-2-4-15-14/h5-6,15H,2-4H2,1H3,(H,16,18)
InChIKeyTXOIXVAJWLHJDO-UHFFFAOYSA-N
XLogP1.55
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one with MolForge

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Related Compounds

6-(5-methyl-1H-pyrazol-4-yl)-2-[(2R)-2-methylpyrrolidin-2-yl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603280
6-(5-methyl-1H-pyrazol-4-yl)-2-(2-propylpyrrolidin-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603300
6-(5-methyl-1H-pyrazol-4-yl)-2-morpholin-3-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603374
6-(5-methyl-1H-pyrazol-4-yl)-2-(1,3-thiazol-2-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603235
2-[(cyclopentylamino)methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603284
2-[(2S,3R,4S)-3,4-dimethylpyrrolidin-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 137198571
2-[2-[6-(5-methyl-1H-pyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid
CID 136603245
6-(5-methyl-1H-pyrazol-4-yl)-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
CID 136603282
6-(5-methyl-1H-pyrazol-4-yl)-2-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136603207
2-[(3S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
CID 136603430
2-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one;dihydrochloride
CID 136603431
2-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 138527138

Frequently Asked Questions

What is the IUPAC name of 9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one?
The IUPAC name of 9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one (CID 138527169) is 9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one.
What is the SMILES notation for 9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one?
The canonical SMILES for 9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one is Cc1[nH]ncc1-c1cc2nc3n(c(=O)c2s1)C31CCCN1.
What is the InChIKey of 9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one?
The InChIKey is TXOIXVAJWLHJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-7-8(6-16-18-7)10-5-9-11(21-10)12(20)19-13(17-9)14(19)3-2-4-15-14/h5-6,15H,2-4H2,1H3,(H,16,18).
What are the key properties of 9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one?
9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one has a molecular weight of 299.36 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methyl-1H-pyrazol-4-yl)spiro[8-thia-2,5-diazatricyclo[5.3.0.03,5]deca-1(7),2,9-triene-4,2'-pyrrolidine]-6-one is sourced from PubChem (CID 138527169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).