(3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

C16H24N4O3 — CID 133139636

IUPAC(3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESCCn1nc(C)cc1C(=O)N1C[C@H]2COC[C@@H](C(=O)NC)[C@H]2C1
InChIInChI=1S/C16H24N4O3/c1-4-20-14(5-10(2)18-20)16(22)19-6-11-8-23-9-13(12(11)7-19)15(21)17-3/h5,11-13H,4,6-9H2,1-3H3,(H,17,21)/t11-,12-,13+/m0/s1
InChIKeyGJYOENWBLAYTNY-RWMBFGLXSA-N
MW320.39 g/mol
LogP0.29
Rot. Bonds3

About (3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

(3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (PubChem CID 133139636) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.

Molecular Properties

Compound Name(3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
PubChem CID133139636
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name(3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESCCn1nc(C)cc1C(=O)N1C[C@H]2COC[C@@H](C(=O)NC)[C@H]2C1
InChIInChI=1S/C16H24N4O3/c1-4-20-14(5-10(2)18-20)16(22)19-6-11-8-23-9-13(12(11)7-19)15(21)17-3/h5,11-13H,4,6-9H2,1-3H3,(H,17,21)/t11-,12-,13+/m0/s1
InChIKeyGJYOENWBLAYTNY-RWMBFGLXSA-N
XLogP0.29
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The IUPAC name of (3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (CID 133139636) is (3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.
What is the SMILES notation for (3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The canonical SMILES for (3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is CCn1nc(C)cc1C(=O)N1C[C@H]2COC[C@@H](C(=O)NC)[C@H]2C1.
What is the InChIKey of (3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The InChIKey is GJYOENWBLAYTNY-RWMBFGLXSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-4-20-14(5-10(2)18-20)16(22)19-6-11-8-23-9-13(12(11)7-19)15(21)17-3/h5,11-13H,4,6-9H2,1-3H3,(H,17,21)/t11-,12-,13+/m0/s1.
What are the key properties of (3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
(3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide has a molecular weight of 320.39 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is sourced from PubChem (CID 133139636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).