(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

C17H24N4S — CID 131653973

IUPAC(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1C(Cn2cccn2)C[C@@H]2CN(Cc3ccsc3)CC[C@@H]21
InChIInChI=1S/C17H24N4S/c1-19-16(12-21-6-2-5-18-21)9-15-11-20(7-3-17(15)19)10-14-4-8-22-13-14/h2,4-6,8,13,15-17H,3,7,9-12H2,1H3/t15-,16?,17+/m1/s1
InChIKeyCMQGTUCOSSQKHL-SKQWJGTPSA-N
MW316.47 g/mol
LogP2.54
Rot. Bonds4

About (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 131653973) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID131653973
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1C(Cn2cccn2)C[C@@H]2CN(Cc3ccsc3)CC[C@@H]21
InChIInChI=1S/C17H24N4S/c1-19-16(12-21-6-2-5-18-21)9-15-11-20(7-3-17(15)19)10-14-4-8-22-13-14/h2,4-6,8,13,15-17H,3,7,9-12H2,1H3/t15-,16?,17+/m1/s1
InChIKeyCMQGTUCOSSQKHL-SKQWJGTPSA-N
XLogP2.54
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The IUPAC name of (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 131653973) is (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CN1C(Cn2cccn2)C[C@@H]2CN(Cc3ccsc3)CC[C@@H]21.
What is the InChIKey of (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is CMQGTUCOSSQKHL-SKQWJGTPSA-N. The full InChI is InChI=1S/C17H24N4S/c1-19-16(12-21-6-2-5-18-21)9-15-11-20(7-3-17(15)19)10-14-4-8-22-13-14/h2,4-6,8,13,15-17H,3,7,9-12H2,1H3/t15-,16?,17+/m1/s1.
What are the key properties of (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 316.47 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 131653973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).