(7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one

C10H13F3N4O3S — CID 124740446

IUPAC(7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one
SMILESCn1nccc1S(=O)(=O)N1CCNC(=O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C10H13F3N4O3S/c1-16-9(2-3-15-16)21(19,20)17-5-4-14-8(18)6-7(17)10(11,12)13/h2-3,7H,4-6H2,1H3,(H,14,18)/t7-/m1/s1
InChIKeyUSGXILBOSLPAPZ-SSDOTTSWSA-N
MW326.30 g/mol
LogP-0.14
Rot. Bonds2

About (7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one

(7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one (PubChem CID 124740446) has the molecular formula C10H13F3N4O3S and a molecular weight of 326.30 g/mol. Its IUPAC name is (7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one
PubChem CID124740446
Molecular FormulaC10H13F3N4O3S
Molecular Weight326.30 g/mol
Exact Mass326.07
IUPAC Name(7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one
SMILESCn1nccc1S(=O)(=O)N1CCNC(=O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C10H13F3N4O3S/c1-16-9(2-3-15-16)21(19,20)17-5-4-14-8(18)6-7(17)10(11,12)13/h2-3,7H,4-6H2,1H3,(H,14,18)/t7-/m1/s1
InChIKeyUSGXILBOSLPAPZ-SSDOTTSWSA-N
XLogP-0.14
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one?
The IUPAC name of (7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one (CID 124740446) is (7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one.
What is the SMILES notation for (7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one?
The canonical SMILES for (7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one is Cn1nccc1S(=O)(=O)N1CCNC(=O)C[C@@H]1C(F)(F)F.
What is the InChIKey of (7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one?
The InChIKey is USGXILBOSLPAPZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H13F3N4O3S/c1-16-9(2-3-15-16)21(19,20)17-5-4-14-8(18)6-7(17)10(11,12)13/h2-3,7H,4-6H2,1H3,(H,14,18)/t7-/m1/s1.
What are the key properties of (7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one?
(7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one has a molecular weight of 326.30 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-(2-methylpyrazol-3-yl)sulfonyl-7-(trifluoromethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 124740446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).