3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide

C19H24N4O5S — CID 53142926

IUPAC3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C19H24N4O5S/c1-22-12-15(19(21-22)29(25,26)23-8-4-2-3-5-9-23)18(24)20-11-14-6-7-16-17(10-14)28-13-27-16/h6-7,10,12H,2-5,8-9,11,13H2,1H3,(H,20,24)
InChIKeyMZMRROHIMBDWDQ-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.64
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide

3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 53142926) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide
PubChem CID53142926
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C19H24N4O5S/c1-22-12-15(19(21-22)29(25,26)23-8-4-2-3-5-9-23)18(24)20-11-14-6-7-16-17(10-14)28-13-27-16/h6-7,10,12H,2-5,8-9,11,13H2,1H3,(H,20,24)
InChIKeyMZMRROHIMBDWDQ-UHFFFAOYSA-N
XLogP1.64
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide (CID 53142926) is 3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCCCCC2)n1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is MZMRROHIMBDWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-22-12-15(19(21-22)29(25,26)23-8-4-2-3-5-9-23)18(24)20-11-14-6-7-16-17(10-14)28-13-27-16/h6-7,10,12H,2-5,8-9,11,13H2,1H3,(H,20,24).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide?
3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 53142926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).