3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C20H20BrN3O2 — CID 112759165

IUPAC3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)CCc2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20BrN3O2/c1-14-19(20(26)24(23(14)2)17-9-4-3-5-10-17)22-18(25)12-11-15-7-6-8-16(21)13-15/h3-10,13H,11-12H2,1-2H3,(H,22,25)
InChIKeyOKHMKVSUTLYMNQ-UHFFFAOYSA-N
MW414.30 g/mol
LogP3.82
Rot. Bonds5

About 3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 112759165) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
PubChem CID112759165
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)CCc2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H20BrN3O2/c1-14-19(20(26)24(23(14)2)17-9-4-3-5-10-17)22-18(25)12-11-15-7-6-8-16(21)13-15/h3-10,13H,11-12H2,1-2H3,(H,22,25)
InChIKeyOKHMKVSUTLYMNQ-UHFFFAOYSA-N
XLogP3.82
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
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3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 31946716
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methoxyphenyl)propanamide
CID 1497145
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide
CID 46575255
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide;hydrochloride
CID 119261471
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[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 6213261
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(1-methylpyrazol-4-yl)propanoylamino]benzamide
CID 55883256
7-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)heptanamide;hydrochloride
CID 119669086
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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 112759165) is 3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1c(NC(=O)CCc2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The InChIKey is OKHMKVSUTLYMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-14-19(20(26)24(23(14)2)17-9-4-3-5-10-17)22-18(25)12-11-15-7-6-8-16(21)13-15/h3-10,13H,11-12H2,1-2H3,(H,22,25).
What are the key properties of 3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 414.30 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 112759165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).