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

C14H17N3O — CID 127041690

IUPAC5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(N3CCCC3)c2)C(=O)C1
InChIInChI=1S/C14H17N3O/c1-11-9-14(18)17(15-11)13-6-4-5-12(10-13)16-7-2-3-8-16/h4-6,10H,2-3,7-9H2,1H3
InChIKeyFARPOLAOQBUQMJ-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.40
Rot. Bonds2

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

5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one (PubChem CID 127041690) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one
PubChem CID127041690
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2cccc(N3CCCC3)c2)C(=O)C1
InChIInChI=1S/C14H17N3O/c1-11-9-14(18)17(15-11)13-6-4-5-12(10-13)16-7-2-3-8-16/h4-6,10H,2-3,7-9H2,1H3
InChIKeyFARPOLAOQBUQMJ-UHFFFAOYSA-N
XLogP2.40
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one (CID 127041690) is 5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one is CC1=NN(c2cccc(N3CCCC3)c2)C(=O)C1.
What is the InChIKey of 5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one?
The InChIKey is FARPOLAOQBUQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-11-9-14(18)17(15-11)13-6-4-5-12(10-13)16-7-2-3-8-16/h4-6,10H,2-3,7-9H2,1H3.
What are the key properties of 5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one?
5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one has a molecular weight of 243.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-pyrrolidin-1-ylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 127041690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).