2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one

C13H21N5O2 — CID 167931296

IUPAC2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(=O)N2CCN(C3CCNC3)CC2)cc1=O
InChIInChI=1S/C13H21N5O2/c1-16-12(19)8-11(15-16)13(20)18-6-4-17(5-7-18)10-2-3-14-9-10/h8,10,14-15H,2-7,9H2,1H3
InChIKeyAFACIHFEHVBDCE-UHFFFAOYSA-N
MW279.34 g/mol
LogP-1.17
Rot. Bonds2

About 2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one

2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one (PubChem CID 167931296) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one
PubChem CID167931296
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(=O)N2CCN(C3CCNC3)CC2)cc1=O
InChIInChI=1S/C13H21N5O2/c1-16-12(19)8-11(15-16)13(20)18-6-4-17(5-7-18)10-2-3-14-9-10/h8,10,14-15H,2-7,9H2,1H3
InChIKeyAFACIHFEHVBDCE-UHFFFAOYSA-N
XLogP-1.17
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one (CID 167931296) is 2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one is Cn1[nH]c(C(=O)N2CCN(C3CCNC3)CC2)cc1=O.
What is the InChIKey of 2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one?
The InChIKey is AFACIHFEHVBDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-16-12(19)8-11(15-16)13(20)18-6-4-17(5-7-18)10-2-3-14-9-10/h8,10,14-15H,2-7,9H2,1H3.
What are the key properties of 2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one?
2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one has a molecular weight of 279.34 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)-1H-pyrazol-3-one is sourced from PubChem (CID 167931296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).