5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine

C17H27N5O3S — CID 166243316

IUPAC5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine
SMILESCOCn1nc(C)c(S(=O)(=O)N2Cc3cnn(C)c3CC(C)(C)C2)c1C
InChIInChI=1S/C17H27N5O3S/c1-12-16(13(2)22(19-12)11-25-6)26(23,24)21-9-14-8-18-20(5)15(14)7-17(3,4)10-21/h8H,7,9-11H2,1-6H3
InChIKeyICMFUGZPFUTXPL-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.61
Rot. Bonds4

About 5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine

5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine (PubChem CID 166243316) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine.

Molecular Properties

Compound Name5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine
PubChem CID166243316
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC Name5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine
SMILESCOCn1nc(C)c(S(=O)(=O)N2Cc3cnn(C)c3CC(C)(C)C2)c1C
InChIInChI=1S/C17H27N5O3S/c1-12-16(13(2)22(19-12)11-25-6)26(23,24)21-9-14-8-18-20(5)15(14)7-17(3,4)10-21/h8H,7,9-11H2,1-6H3
InChIKeyICMFUGZPFUTXPL-UHFFFAOYSA-N
XLogP1.61
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine?
The IUPAC name of 5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine (CID 166243316) is 5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine.
What is the SMILES notation for 5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine?
The canonical SMILES for 5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine is COCn1nc(C)c(S(=O)(=O)N2Cc3cnn(C)c3CC(C)(C)C2)c1C.
What is the InChIKey of 5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine?
The InChIKey is ICMFUGZPFUTXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-12-16(13(2)22(19-12)11-25-6)26(23,24)21-9-14-8-18-20(5)15(14)7-17(3,4)10-21/h8H,7,9-11H2,1-6H3.
What are the key properties of 5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine?
5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine has a molecular weight of 381.50 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-1,7,7-trimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine is sourced from PubChem (CID 166243316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).