4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one

C13H13BrN2O — CID 68676898

IUPAC4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one
SMILESCn1c(C2CC2)c(Br)c(=O)n1-c1ccccc1
InChIInChI=1S/C13H13BrN2O/c1-15-12(9-7-8-9)11(14)13(17)16(15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyCOJJTARAVPVZDS-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.82
Rot. Bonds2

About 4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one

4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one (PubChem CID 68676898) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one
PubChem CID68676898
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one
SMILESCn1c(C2CC2)c(Br)c(=O)n1-c1ccccc1
InChIInChI=1S/C13H13BrN2O/c1-15-12(9-7-8-9)11(14)13(17)16(15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyCOJJTARAVPVZDS-UHFFFAOYSA-N
XLogP2.82
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one
CID 68679367
4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one
CID 68678836
4-bromo-5-[(dimethylamino)methyl]-1-methyl-2-phenylpyrazol-3-one
CID 69003640
5-cyclobutyl-1-methyl-2-phenylpyrazol-3-one
CID 68679673
5-[bis(azepan-1-yl)-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one
CID 69001122
4-bromo-1-methyl-5-[(2-methyl-4-phenylmethoxypiperidin-1-yl)methyl]-2-phenylpyrazol-3-one
CID 69001175
4-bromo-5-[[4-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]methyl]-1-methyl-2-phenylpyrazol-3-one
CID 11612831
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
4-amino-2-(4-bromophenyl)-5-cyclopropyl-1-propylpyrazol-3-one
CID 63353866
4-[[(3S)-1-cyclopropyl-2-oxopyrrolidin-3-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 97065035
2,4-dimethyl-5-oxo-1-phenylpyrazole-3-carbaldehyde
CID 2394060
tert-butyl 3-(2-methyl-4-nitro-5-oxo-1-phenylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 118337000

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one (CID 68676898) is 4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one is Cn1c(C2CC2)c(Br)c(=O)n1-c1ccccc1.
What is the InChIKey of 4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one?
The InChIKey is COJJTARAVPVZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-15-12(9-7-8-9)11(14)13(17)16(15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one?
4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one has a molecular weight of 293.16 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 68676898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).