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

C18H25N5 — CID 127021126

IUPAC(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1C(Cn2cccn2)C[C@@H]2CN(Cc3cccnc3)CC[C@@H]21
InChIInChI=1S/C18H25N5/c1-21-17(14-23-8-3-7-20-23)10-16-13-22(9-5-18(16)21)12-15-4-2-6-19-11-15/h2-4,6-8,11,16-18H,5,9-10,12-14H2,1H3/t16-,17?,18+/m1/s1
InChIKeySIFFBJDSUQGYJC-BLAYRMRBSA-N
MW311.43 g/mol
LogP1.87
Rot. Bonds4

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

(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 127021126) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-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-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID127021126
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1C(Cn2cccn2)C[C@@H]2CN(Cc3cccnc3)CC[C@@H]21
InChIInChI=1S/C18H25N5/c1-21-17(14-23-8-3-7-20-23)10-16-13-22(9-5-18(16)21)12-15-4-2-6-19-11-15/h2-4,6-8,11,16-18H,5,9-10,12-14H2,1H3/t16-,17?,18+/m1/s1
InChIKeySIFFBJDSUQGYJC-BLAYRMRBSA-N
XLogP1.87
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-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-(pyridin-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-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 127021126) is (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-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-(pyridin-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-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CN1C(Cn2cccn2)C[C@@H]2CN(Cc3cccnc3)CC[C@@H]21.
What is the InChIKey of (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is SIFFBJDSUQGYJC-BLAYRMRBSA-N. The full InChI is InChI=1S/C18H25N5/c1-21-17(14-23-8-3-7-20-23)10-16-13-22(9-5-18(16)21)12-15-4-2-6-19-11-15/h2-4,6-8,11,16-18H,5,9-10,12-14H2,1H3/t16-,17?,18+/m1/s1.
What are the key properties of (3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 311.43 g/mol, XLogP of 1.87, 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-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 127021126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).