N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide

C13H20N4O4S — CID 98777546

IUPACN-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H]2CN(S(C)(=O)=O)[C@@H]3CCCO[C@H]23)cn1
InChIInChI=1S/C13H20N4O4S/c1-16-7-9(6-14-16)13(18)15-10-8-17(22(2,19)20)11-4-3-5-21-12(10)11/h6-7,10-12H,3-5,8H2,1-2H3,(H,15,18)/t10-,11+,12+/m0/s1
InChIKeyWOOLEYIPEZJWJI-QJPTWQEYSA-N
MW328.39 g/mol
LogP-0.66
Rot. Bonds3

About N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide

N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 98777546) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
PubChem CID98777546
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC NameN-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H]2CN(S(C)(=O)=O)[C@@H]3CCCO[C@H]23)cn1
InChIInChI=1S/C13H20N4O4S/c1-16-7-9(6-14-16)13(18)15-10-8-17(22(2,19)20)11-4-3-5-21-12(10)11/h6-7,10-12H,3-5,8H2,1-2H3,(H,15,18)/t10-,11+,12+/m0/s1
InChIKeyWOOLEYIPEZJWJI-QJPTWQEYSA-N
XLogP-0.66
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide (CID 98777546) is N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@H]2CN(S(C)(=O)=O)[C@@H]3CCCO[C@H]23)cn1.
What is the InChIKey of N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is WOOLEYIPEZJWJI-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-16-7-9(6-14-16)13(18)15-10-8-17(22(2,19)20)11-4-3-5-21-12(10)11/h6-7,10-12H,3-5,8H2,1-2H3,(H,15,18)/t10-,11+,12+/m0/s1.
What are the key properties of N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide?
N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 328.39 g/mol, XLogP of -0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,7aR)-1-methylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 98777546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).