N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide

C14H22N4O4S — CID 97459848

IUPACN-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC[C@@H]2OC[C@H]3CN(S(C)(=O)=O)CC[C@H]32)cn1
InChIInChI=1S/C14H22N4O4S/c1-17-7-10(5-16-17)14(19)15-6-13-12-3-4-18(23(2,20)21)8-11(12)9-22-13/h5,7,11-13H,3-4,6,8-9H2,1-2H3,(H,15,19)/t11-,12-,13+/m1/s1
InChIKeyXVAPWYCITLZHIU-UPJWGTAASA-N
MW342.42 g/mol
LogP-0.55
Rot. Bonds4

About N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide

N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 97459848) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide
PubChem CID97459848
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC NameN-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC[C@@H]2OC[C@H]3CN(S(C)(=O)=O)CC[C@H]32)cn1
InChIInChI=1S/C14H22N4O4S/c1-17-7-10(5-16-17)14(19)15-6-13-12-3-4-18(23(2,20)21)8-11(12)9-22-13/h5,7,11-13H,3-4,6,8-9H2,1-2H3,(H,15,19)/t11-,12-,13+/m1/s1
InChIKeyXVAPWYCITLZHIU-UPJWGTAASA-N
XLogP-0.55
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide (CID 97459848) is N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC[C@@H]2OC[C@H]3CN(S(C)(=O)=O)CC[C@H]32)cn1.
What is the InChIKey of N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is XVAPWYCITLZHIU-UPJWGTAASA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-17-7-10(5-16-17)14(19)15-6-13-12-3-4-18(23(2,20)21)8-11(12)9-22-13/h5,7,11-13H,3-4,6,8-9H2,1-2H3,(H,15,19)/t11-,12-,13+/m1/s1.
What are the key properties of N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide?
N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 342.42 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3aR,7aR)-5-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 97459848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).