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

C17H26N6 — CID 118739309

IUPAC(3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1C(Cn2cccn2)C[C@@H]2CN(Cc3cnn(C)c3)CC[C@@H]21
InChIInChI=1S/C17H26N6/c1-20-10-14(9-19-20)11-22-7-4-17-15(12-22)8-16(21(17)2)13-23-6-3-5-18-23/h3,5-6,9-10,15-17H,4,7-8,11-13H2,1-2H3/t15-,16?,17+/m1/s1
InChIKeyNAIYXERHYCNFHT-SKQWJGTPSA-N
MW314.44 g/mol
LogP1.21
Rot. Bonds4

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

(3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 118739309) has the molecular formula C17H26N6 and a molecular weight of 314.44 g/mol. Its IUPAC name is (3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID118739309
Molecular FormulaC17H26N6
Molecular Weight314.44 g/mol
Exact Mass314.22
IUPAC Name(3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1C(Cn2cccn2)C[C@@H]2CN(Cc3cnn(C)c3)CC[C@@H]21
InChIInChI=1S/C17H26N6/c1-20-10-14(9-19-20)11-22-7-4-17-15(12-22)8-16(21(17)2)13-23-6-3-5-18-23/h3,5-6,9-10,15-17H,4,7-8,11-13H2,1-2H3/t15-,16?,17+/m1/s1
InChIKeyNAIYXERHYCNFHT-SKQWJGTPSA-N
XLogP1.21
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The IUPAC name of (3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 118739309) is (3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for (3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for (3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CN1C(Cn2cccn2)C[C@@H]2CN(Cc3cnn(C)c3)CC[C@@H]21.
What is the InChIKey of (3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is NAIYXERHYCNFHT-SKQWJGTPSA-N. The full InChI is InChI=1S/C17H26N6/c1-20-10-14(9-19-20)11-22-7-4-17-15(12-22)8-16(21(17)2)13-23-6-3-5-18-23/h3,5-6,9-10,15-17H,4,7-8,11-13H2,1-2H3/t15-,16?,17+/m1/s1.
What are the key properties of (3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 314.44 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 118739309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).