4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one

C16H22BrN3O — CID 63276465

IUPAC4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one
SMILESCCCc1c(N)c(=O)n(Cc2ccc(Br)cc2)n1CCC
InChIInChI=1S/C16H22BrN3O/c1-3-5-14-15(18)16(21)20(19(14)10-4-2)11-12-6-8-13(17)9-7-12/h6-9H,3-5,10-11,18H2,1-2H3
InChIKeyRIMDLCVOUYGLMT-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.41
Rot. Bonds6

About 4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one

4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one (PubChem CID 63276465) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one
PubChem CID63276465
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one
SMILESCCCc1c(N)c(=O)n(Cc2ccc(Br)cc2)n1CCC
InChIInChI=1S/C16H22BrN3O/c1-3-5-14-15(18)16(21)20(19(14)10-4-2)11-12-6-8-13(17)9-7-12/h6-9H,3-5,10-11,18H2,1-2H3
InChIKeyRIMDLCVOUYGLMT-UHFFFAOYSA-N
XLogP3.41
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-(2-bromophenyl)-1,5-dipropylpyrazol-3-one
CID 61273162
4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one
CID 61271755
4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one
CID 61271757
4-amino-2-(3-bromophenyl)-1-ethyl-5-propylpyrazol-3-one
CID 61270403
4-amino-2-(2-bromophenyl)-5-ethyl-1-propylpyrazol-3-one
CID 61270213
4-amino-2-(4-bromophenyl)-5-tert-butyl-1-propylpyrazol-3-one
CID 61271371
4-amino-2-(4-chlorophenyl)-1-ethyl-5-propylpyrazol-3-one
CID 61271739
4-amino-2-[(3-bromophenyl)methyl]-1-ethyl-5-(methoxymethyl)pyrazol-3-one
CID 63276524
4-amino-2-(3-bromophenyl)-5-ethyl-1-propylpyrazol-3-one
CID 61272953
4-amino-2-(4-bromophenyl)-5-cyclopropyl-1-propylpyrazol-3-one
CID 63353866
4-amino-2-ethyl-5-(methoxymethyl)-1-propylpyrazol-3-one
CID 62318250
magnesium;1-bromo-4-propylbenzene;hydride
CID 173224874

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one?
The IUPAC name of 4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one (CID 63276465) is 4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one?
The canonical SMILES for 4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one is CCCc1c(N)c(=O)n(Cc2ccc(Br)cc2)n1CCC.
What is the InChIKey of 4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one?
The InChIKey is RIMDLCVOUYGLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-3-5-14-15(18)16(21)20(19(14)10-4-2)11-12-6-8-13(17)9-7-12/h6-9H,3-5,10-11,18H2,1-2H3.
What are the key properties of 4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one?
4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one has a molecular weight of 352.28 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one is sourced from PubChem (CID 63276465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).