(E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide

C14H14BrN3O — CID 112689282

IUPAC(E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide
SMILESCc1[nH]nc(NC(=O)/C=C/c2cccc(Br)c2)c1C
InChIInChI=1S/C14H14BrN3O/c1-9-10(2)17-18-14(9)16-13(19)7-6-11-4-3-5-12(15)8-11/h3-8H,1-2H3,(H2,16,17,18,19)/b7-6+
InChIKeyVJQGKKVFDRUBMW-VOTSOKGWSA-N
MW320.19 g/mol
LogP3.44
Rot. Bonds3

About (E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide

(E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide (PubChem CID 112689282) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide
PubChem CID112689282
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name(E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide
SMILESCc1[nH]nc(NC(=O)/C=C/c2cccc(Br)c2)c1C
InChIInChI=1S/C14H14BrN3O/c1-9-10(2)17-18-14(9)16-13(19)7-6-11-4-3-5-12(15)8-11/h3-8H,1-2H3,(H2,16,17,18,19)/b7-6+
InChIKeyVJQGKKVFDRUBMW-VOTSOKGWSA-N
XLogP3.44
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-bromophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enamide
CID 78927616
(E)-3-(3-bromophenyl)-N-(5-ethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 104619611
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 115609965
(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 2671445
(E)-3-(3-bromophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 16551375
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
(E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 115610170
(E)-3-(3-bromophenyl)-N-(1H-pyrazol-4-yl)prop-2-enamide
CID 43430724
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
(E)-3-(3-bromophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7948149
(E)-3-(3-bromophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 6158871
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 24635591

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide (CID 112689282) is (E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide is Cc1[nH]nc(NC(=O)/C=C/c2cccc(Br)c2)c1C.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide?
The InChIKey is VJQGKKVFDRUBMW-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-9-10(2)17-18-14(9)16-13(19)7-6-11-4-3-5-12(15)8-11/h3-8H,1-2H3,(H2,16,17,18,19)/b7-6+.
What are the key properties of (E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide?
(E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide has a molecular weight of 320.19 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 112689282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).