ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole

C13H27N3 — CID 142930412

IUPACethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole
SMILESCC.CC.Cc1cc(CN2CCCC2)n[nH]1
InChIInChI=1S/C9H15N3.2C2H6/c1-8-6-9(11-10-8)7-12-4-2-3-5-12;2*1-2/h6H,2-5,7H2,1H3,(H,10,11);2*1-2H3
InChIKeyVPEFYAIBESDHIB-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.37
Rot. Bonds2

About ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole

ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole (PubChem CID 142930412) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole.

Molecular Properties

Compound Nameethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole
PubChem CID142930412
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Nameethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole
SMILESCC.CC.Cc1cc(CN2CCCC2)n[nH]1
InChIInChI=1S/C9H15N3.2C2H6/c1-8-6-9(11-10-8)7-12-4-2-3-5-12;2*1-2/h6H,2-5,7H2,1H3,(H,10,11);2*1-2H3
InChIKeyVPEFYAIBESDHIB-UHFFFAOYSA-N
XLogP3.37
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole?
The IUPAC name of ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole (CID 142930412) is ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole.
What is the SMILES notation for ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole?
The canonical SMILES for ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole is CC.CC.Cc1cc(CN2CCCC2)n[nH]1.
What is the InChIKey of ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole?
The InChIKey is VPEFYAIBESDHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3.2C2H6/c1-8-6-9(11-10-8)7-12-4-2-3-5-12;2*1-2/h6H,2-5,7H2,1H3,(H,10,11);2*1-2H3.
What are the key properties of ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole?
ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole has a molecular weight of 225.38 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-3-(pyrrolidin-1-ylmethyl)-1H-pyrazole is sourced from PubChem (CID 142930412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).