(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide

C19H19BrFN5O — CID 19287715

IUPAC(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
SMILESCCn1ncc(/C=C/C(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1C
InChIInChI=1S/C19H19BrFN5O/c1-3-26-13(2)14(10-22-26)8-9-18(27)23-19-16(20)12-25(24-19)11-15-6-4-5-7-17(15)21/h4-10,12H,3,11H2,1-2H3,(H,23,24,27)/b9-8+
InChIKeyXTAKTXFYKFEGRK-CMDGGOBGSA-N
MW432.30 g/mol
LogP4.01
Rot. Bonds6

About (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 19287715) has the molecular formula C19H19BrFN5O and a molecular weight of 432.30 g/mol. Its IUPAC name is (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
PubChem CID19287715
Molecular FormulaC19H19BrFN5O
Molecular Weight432.30 g/mol
Exact Mass431.08
IUPAC Name(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
SMILESCCn1ncc(/C=C/C(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1C
InChIInChI=1S/C19H19BrFN5O/c1-3-26-13(2)14(10-22-26)8-9-18(27)23-19-16(20)12-25(24-19)11-15-6-4-5-7-17(15)21/h4-10,12H,3,11H2,1-2H3,(H,23,24,27)/b9-8+
InChIKeyXTAKTXFYKFEGRK-CMDGGOBGSA-N
XLogP4.01
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
CID 19345207
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19284952
(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19287436
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287684
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19287651
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19580629
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123
(Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 19287444
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166391483
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxy-2-methylbenzamide
CID 19287650
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19287518
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 166391449

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide (CID 19287715) is (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide is CCn1ncc(/C=C/C(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1C.
What is the InChIKey of (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is XTAKTXFYKFEGRK-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H19BrFN5O/c1-3-26-13(2)14(10-22-26)8-9-18(27)23-19-16(20)12-25(24-19)11-15-6-4-5-7-17(15)21/h4-10,12H,3,11H2,1-2H3,(H,23,24,27)/b9-8+.
What are the key properties of (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 432.30 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 19287715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).