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

C20H18BrN3O2 — CID 78773635

IUPAC3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1c(NC(=O)C=Cc2ccccc2Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18BrN3O2/c1-14-19(20(26)24(23(14)2)16-9-4-3-5-10-16)22-18(25)13-12-15-8-6-7-11-17(15)21/h3-13H,1-2H3,(H,22,25)
InChIKeyBTVIBPQFFTZMFU-UHFFFAOYSA-N
MW412.29 g/mol
LogP3.90
Rot. Bonds4

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

3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 78773635) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID78773635
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1c(NC(=O)C=Cc2ccccc2Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18BrN3O2/c1-14-19(20(26)24(23(14)2)16-9-4-3-5-10-16)22-18(25)13-12-15-8-6-7-11-17(15)21/h3-13H,1-2H3,(H,22,25)
InChIKeyBTVIBPQFFTZMFU-UHFFFAOYSA-N
XLogP3.90
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794087
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
3-(1,3-benzothiazol-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
CID 4826493
4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid
CID 670504
2,2,2-trichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 818335
ethenyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamate
CID 24844252
(Z)-4-[(1,3-dimethyl-5-oxo-2-phenylpyrazol-4-yl)amino]-4-oxobut-2-enoate
CID 2294161
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide
CID 4274189
1-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 5451516
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of 3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide (CID 78773635) is 3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for 3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide is Cc1c(NC(=O)C=Cc2ccccc2Br)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is BTVIBPQFFTZMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-14-19(20(26)24(23(14)2)16-9-4-3-5-10-16)22-18(25)13-12-15-8-6-7-11-17(15)21/h3-13H,1-2H3,(H,22,25).
What are the key properties of 3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?
3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 412.29 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 78773635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).