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

C14H13N3O — CID 127039805

IUPAC5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(-n3cccc3)cc2)C(=O)C1
InChIInChI=1S/C14H13N3O/c1-11-10-14(18)17(15-11)13-6-4-12(5-7-13)16-8-2-3-9-16/h2-9H,10H2,1H3
InChIKeyCIZIBMODIMUBKX-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.59
Rot. Bonds2

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

5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one (PubChem CID 127039805) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one
PubChem CID127039805
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(-n3cccc3)cc2)C(=O)C1
InChIInChI=1S/C14H13N3O/c1-11-10-14(18)17(15-11)13-6-4-12(5-7-13)16-8-2-3-9-16/h2-9H,10H2,1H3
InChIKeyCIZIBMODIMUBKX-UHFFFAOYSA-N
XLogP2.59
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-Dimethyl-4-(1H-pyrrol-1-yl)aniline
CID 272429
N,N-dimethyl-4-[(1-methylpyrrol-2-yl)methylideneamino]aniline
CID 2321749
N-[4-(1H-pyrrol-1-yl)phenyl]cyclopropanecarboxamide
CID 2768250
4-chloro-5-[methyl(1H-pyrrol-1-yl)amino]-2-phenyl-2,3-dihydropyridazin-3-one
CID 2801123
6-methyl-2-[2-(2-pyridinyl)ethyl]-4,5-dihydro-3(2H)-pyridazinone
CID 1241104
Acetamide, N-[4-[(E)-(1H-pyrrol-2-ylmethylene)amino]phenyl]-
CID 781186
5-methyl-2-phenyl-4-(1H-pyrrol-2-ylmethylene)-2,4-dihydro-3H-pyrazol-3-one
CID 135490403
5-methyl-2-pyridin-3-yl-4H-pyrazol-3-one
CID 57604425
2-phenyl-5-pyridin-2-yl-4H-pyrazol-3-one
CID 287259
3-methyl-1-(pyridin-4-yl)-4,5-dihydro-1H-pyrazol-5-one
CID 14050882
(4Z)-5-methyl-2-phenyl-4-(pyridin-3-ylmethylidene)-2,4-dihydro-3H-pyrazol-3-one
CID 5338711
(4Z)-5-methyl-2-phenyl-4-(pyridin-4-ylmethylidene)pyrazol-3-one
CID 6281098

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one (CID 127039805) is 5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one is CC1=NN(c2ccc(-n3cccc3)cc2)C(=O)C1.
What is the InChIKey of 5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one?
The InChIKey is CIZIBMODIMUBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-11-10-14(18)17(15-11)13-6-4-12(5-7-13)16-8-2-3-9-16/h2-9H,10H2,1H3.
What are the key properties of 5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one?
5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one has a molecular weight of 239.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-pyrrol-1-ylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 127039805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).