2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone

C12H20N4O — CID 43647543

IUPAC2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1nn(CC(=O)N2CCCC2)c(C)c1CN
InChIInChI=1S/C12H20N4O/c1-9-11(7-13)10(2)16(14-9)8-12(17)15-5-3-4-6-15/h3-8,13H2,1-2H3
InChIKeyRFAHJWURWHSIEH-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.58
Rot. Bonds3

About 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 43647543) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID43647543
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCc1nn(CC(=O)N2CCCC2)c(C)c1CN
InChIInChI=1S/C12H20N4O/c1-9-11(7-13)10(2)16(14-9)8-12(17)15-5-3-4-6-15/h3-8,13H2,1-2H3
InChIKeyRFAHJWURWHSIEH-UHFFFAOYSA-N
XLogP0.58
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone (CID 43647543) is 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone is Cc1nn(CC(=O)N2CCCC2)c(C)c1CN.
What is the InChIKey of 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is RFAHJWURWHSIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-9-11(7-13)10(2)16(14-9)8-12(17)15-5-3-4-6-15/h3-8,13H2,1-2H3.
What are the key properties of 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 236.32 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 43647543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).