1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C16H27N5O3S — CID 70783497

IUPAC1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCCn1nccc1S(=O)(=O)N1CCN(C)C2(CCNC(=O)CC2)C1
InChIInChI=1S/C16H27N5O3S/c1-3-10-21-15(5-8-18-21)25(23,24)20-12-11-19(2)16(13-20)6-4-14(22)17-9-7-16/h5,8H,3-4,6-7,9-13H2,1-2H3,(H,17,22)
InChIKeyGSFUHIXEPBGOKN-UHFFFAOYSA-N
MW369.49 g/mol
LogP0.27
Rot. Bonds4

About 1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one

1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70783497) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70783497
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCCCn1nccc1S(=O)(=O)N1CCN(C)C2(CCNC(=O)CC2)C1
InChIInChI=1S/C16H27N5O3S/c1-3-10-21-15(5-8-18-21)25(23,24)20-12-11-19(2)16(13-20)6-4-14(22)17-9-7-16/h5,8H,3-4,6-7,9-13H2,1-2H3,(H,17,22)
InChIKeyGSFUHIXEPBGOKN-UHFFFAOYSA-N
XLogP0.27
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70783497) is 1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one is CCCn1nccc1S(=O)(=O)N1CCN(C)C2(CCNC(=O)CC2)C1.
What is the InChIKey of 1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is GSFUHIXEPBGOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-3-10-21-15(5-8-18-21)25(23,24)20-12-11-19(2)16(13-20)6-4-14(22)17-9-7-16/h5,8H,3-4,6-7,9-13H2,1-2H3,(H,17,22).
What are the key properties of 1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 369.49 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-propylpyrazol-3-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70783497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).