1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide

C22H22N4O3S — CID 25014027

IUPAC1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide
SMILESCCCNS(=O)(=O)Cc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIInChI=1S/C22H22N4O3S/c1-3-8-25-30(28,29)14-15-4-5-16-6-7-21-20(22(27)19(16)9-15)10-17(11-23-21)18-12-24-26(2)13-18/h4-7,9-13,25H,3,8,14H2,1-2H3
InChIKeyXYCXQEBQLMVGIP-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.98
Rot. Bonds6

About 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide

1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide (PubChem CID 25014027) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide.

Molecular Properties

Compound Name1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide
PubChem CID25014027
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide
SMILESCCCNS(=O)(=O)Cc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIInChI=1S/C22H22N4O3S/c1-3-8-25-30(28,29)14-15-4-5-16-6-7-21-20(22(27)19(16)9-15)10-17(11-23-21)18-12-24-26(2)13-18/h4-7,9-13,25H,3,8,14H2,1-2H3
InChIKeyXYCXQEBQLMVGIP-UHFFFAOYSA-N
XLogP2.98
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide with MolForge

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Related Compounds

Mk-8033
CID 45142457
1-{5-Oxo-3-[1-(Piperidin-4-Yl)-1h-Pyrazol-4-Yl]-5h-Benzo[4,5]cyclohepta[1,2-B]pyridin-7-Yl}-N-(Pyridin-2-Ylmethyl)methanesulfonamide
CID 71601483
14-Amino-5-(1-methylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
CID 16036535
1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridazin-3-ylmethyl)methanesulfonamide
CID 25013686
14-(Dimethylsulfamoylamino)-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 53310824
N-[2-oxo-5-(1H-pyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 15981109
N-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 15981180
N,N-dimethyl-N'-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]sulfamide
CID 16222392
1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(1,2-thiazol-4-ylmethyl)methanesulfonamide
CID 25012550
[5-(1-Methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 25013520
N-methyl-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 25013521
N-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 25013522

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide?
The IUPAC name of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide (CID 25014027) is 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide.
What is the SMILES notation for 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide?
The canonical SMILES for 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide is CCCNS(=O)(=O)Cc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1.
What is the InChIKey of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide?
The InChIKey is XYCXQEBQLMVGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-3-8-25-30(28,29)14-15-4-5-16-6-7-21-20(22(27)19(16)9-15)10-17(11-23-21)18-12-24-26(2)13-18/h4-7,9-13,25H,3,8,14H2,1-2H3.
What are the key properties of 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide?
1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-methylpyrazol-4-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-propylmethanesulfonamide is sourced from PubChem (CID 25014027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).