1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one

C13H19N5O3S — CID 97392156

IUPAC1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
SMILESCn1cnc(S(=O)(=O)N2CCCc3c(c(=O)n(C)n3C)C2)c1
InChIInChI=1S/C13H19N5O3S/c1-15-8-12(14-9-15)22(20,21)18-6-4-5-11-10(7-18)13(19)17(3)16(11)2/h8-9H,4-7H2,1-3H3
InChIKeyCZIVNVHRXLVGKS-UHFFFAOYSA-N
MW325.39 g/mol
LogP-0.41
Rot. Bonds2

About 1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one

1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one (PubChem CID 97392156) has the molecular formula C13H19N5O3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one.

Molecular Properties

Compound Name1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
PubChem CID97392156
Molecular FormulaC13H19N5O3S
Molecular Weight325.39 g/mol
Exact Mass325.12
IUPAC Name1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one
SMILESCn1cnc(S(=O)(=O)N2CCCc3c(c(=O)n(C)n3C)C2)c1
InChIInChI=1S/C13H19N5O3S/c1-15-8-12(14-9-15)22(20,21)18-6-4-5-11-10(7-18)13(19)17(3)16(11)2/h8-9H,4-7H2,1-3H3
InChIKeyCZIVNVHRXLVGKS-UHFFFAOYSA-N
XLogP-0.41
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
The IUPAC name of 1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one (CID 97392156) is 1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one.
What is the SMILES notation for 1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
The canonical SMILES for 1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one is Cn1cnc(S(=O)(=O)N2CCCc3c(c(=O)n(C)n3C)C2)c1.
What is the InChIKey of 1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
The InChIKey is CZIVNVHRXLVGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3S/c1-15-8-12(14-9-15)22(20,21)18-6-4-5-11-10(7-18)13(19)17(3)16(11)2/h8-9H,4-7H2,1-3H3.
What are the key properties of 1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one?
1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one has a molecular weight of 325.39 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[4,3-c]azepin-3-one is sourced from PubChem (CID 97392156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).