N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide

C12H20N4O3S — CID 131695319

IUPACN-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide
SMILESCCC(=O)N1Cc2ccnn2CCC1CNS(C)(=O)=O
InChIInChI=1S/C12H20N4O3S/c1-3-12(17)15-9-11-4-6-13-16(11)7-5-10(15)8-14-20(2,18)19/h4,6,10,14H,3,5,7-9H2,1-2H3
InChIKeyFVCQTOYTBGPFTF-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.06
Rot. Bonds4

About N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide

N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide (PubChem CID 131695319) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide
PubChem CID131695319
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC NameN-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide
SMILESCCC(=O)N1Cc2ccnn2CCC1CNS(C)(=O)=O
InChIInChI=1S/C12H20N4O3S/c1-3-12(17)15-9-11-4-6-13-16(11)7-5-10(15)8-14-20(2,18)19/h4,6,10,14H,3,5,7-9H2,1-2H3
InChIKeyFVCQTOYTBGPFTF-UHFFFAOYSA-N
XLogP-0.06
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide?
The IUPAC name of N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide (CID 131695319) is N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide is CCC(=O)N1Cc2ccnn2CCC1CNS(C)(=O)=O.
What is the InChIKey of N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide?
The InChIKey is FVCQTOYTBGPFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-3-12(17)15-9-11-4-6-13-16(11)7-5-10(15)8-14-20(2,18)19/h4,6,10,14H,3,5,7-9H2,1-2H3.
What are the key properties of N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide?
N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide has a molecular weight of 300.38 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-propanoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl)methyl]methanesulfonamide is sourced from PubChem (CID 131695319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).