(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide

C19H15BrFN3O — CID 7504750

IUPAC(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C19H15BrFN3O/c20-16-7-4-15(5-8-16)13-24-18(10-11-22-24)23-19(25)9-6-14-2-1-3-17(21)12-14/h1-12H,13H2,(H,23,25)/b9-6+
InChIKeyHFDTXIVRLQUFBX-RMKNXTFCSA-N
MW400.25 g/mol
LogP4.48
Rot. Bonds5

About (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide

(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 7504750) has the molecular formula C19H15BrFN3O and a molecular weight of 400.25 g/mol. Its IUPAC name is (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide
PubChem CID7504750
Molecular FormulaC19H15BrFN3O
Molecular Weight400.25 g/mol
Exact Mass399.04
IUPAC Name(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C19H15BrFN3O/c20-16-7-4-15(5-8-16)13-24-18(10-11-22-24)23-19(25)9-6-14-2-1-3-17(21)12-14/h1-12H,13H2,(H,23,25)/b9-6+
InChIKeyHFDTXIVRLQUFBX-RMKNXTFCSA-N
XLogP4.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 54.48
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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Related Compounds

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(3-fluorophenyl)acetamide
CID 16564232
(E)-N-(2-benzylpyrazol-3-yl)-3-phenylprop-2-enamide
CID 7589756
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 16564214
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide
CID 76858064
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 74854086
(E)-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide
CID 38077301
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-chlorobenzamide
CID 7504732
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 27831482
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
CID 86907615
1-[1-(4-bromophenyl)cyclopropyl]-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]urea
CID 167941405
(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 8622969
3-(3-fluorophenyl)-N-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 77042676

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide (CID 7504750) is (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide is O=C(/C=C/c1cccc(F)c1)Nc1ccnn1Cc1ccc(Br)cc1.
What is the InChIKey of (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is HFDTXIVRLQUFBX-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H15BrFN3O/c20-16-7-4-15(5-8-16)13-24-18(10-11-22-24)23-19(25)9-6-14-2-1-3-17(21)12-14/h1-12H,13H2,(H,23,25)/b9-6+.
What are the key properties of (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide?
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 400.25 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 7504750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).