(E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide

C20H17BrFN3O — CID 56536098

IUPAC(E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCc1nn(C)c(NC(=O)/C=C/c2ccc(F)cc2)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrFN3O/c1-13-19(15-6-8-16(21)9-7-15)20(25(2)24-13)23-18(26)12-5-14-3-10-17(22)11-4-14/h3-12H,1-2H3,(H,23,26)/b12-5+
InChIKeyHZNUJIMFGZGWQZ-LFYBBSHMSA-N
MW414.28 g/mol
LogP4.95
Rot. Bonds4

About (E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 56536098) has the molecular formula C20H17BrFN3O and a molecular weight of 414.28 g/mol. Its IUPAC name is (E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID56536098
Molecular FormulaC20H17BrFN3O
Molecular Weight414.28 g/mol
Exact Mass413.05
IUPAC Name(E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCc1nn(C)c(NC(=O)/C=C/c2ccc(F)cc2)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrFN3O/c1-13-19(15-6-8-16(21)9-7-15)20(25(2)24-13)23-18(26)12-5-14-3-10-17(22)11-4-14/h3-12H,1-2H3,(H,23,26)/b12-5+
InChIKeyHZNUJIMFGZGWQZ-LFYBBSHMSA-N
XLogP4.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide (CID 56536098) is (E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide is Cc1nn(C)c(NC(=O)/C=C/c2ccc(F)cc2)c1-c1ccc(Br)cc1.
What is the InChIKey of (E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is HZNUJIMFGZGWQZ-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H17BrFN3O/c1-13-19(15-6-8-16(21)9-7-15)20(25(2)24-13)23-18(26)12-5-14-3-10-17(22)11-4-14/h3-12H,1-2H3,(H,23,26)/b12-5+.
What are the key properties of (E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 414.28 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 56536098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).