2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one

C15H16BrN3O2 — CID 1116724

IUPAC2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)C1=CN1CCOCC1
InChIInChI=1S/C15H16BrN3O2/c1-11-14(10-18-6-8-21-9-7-18)15(20)19(17-11)13-4-2-12(16)3-5-13/h2-5,10H,6-9H2,1H3
InChIKeySDRZPCNYSHMWGK-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.39
Rot. Bonds2

About 2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one

2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one (PubChem CID 1116724) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one
PubChem CID1116724
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)C1=CN1CCOCC1
InChIInChI=1S/C15H16BrN3O2/c1-11-14(10-18-6-8-21-9-7-18)15(20)19(17-11)13-4-2-12(16)3-5-13/h2-5,10H,6-9H2,1H3
InChIKeySDRZPCNYSHMWGK-UHFFFAOYSA-N
XLogP2.39
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(4-bromophenyl)-4-[[4-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
CID 6162781
2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
CID 71820373
2-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1105572
2-(3,4-dimethylphenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
CID 7228060
2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one
CID 71820375
(4E)-4-[(2,6-dimethylmorpholin-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6373429
2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 4550922
(4E)-2-(3-chlorophenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
CID 6953107
5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135625963
4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7256414
2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one
CID 1201017
2-(3-chlorophenyl)-5-methyl-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazol-3-one
CID 5172098

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one (CID 1116724) is 2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one is CC1=NN(c2ccc(Br)cc2)C(=O)C1=CN1CCOCC1.
What is the InChIKey of 2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one?
The InChIKey is SDRZPCNYSHMWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-11-14(10-18-6-8-21-9-7-18)15(20)19(17-11)13-4-2-12(16)3-5-13/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one?
2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one has a molecular weight of 350.22 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-methyl-4-(morpholin-4-ylmethylidene)pyrazol-3-one is sourced from PubChem (CID 1116724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).