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

C17H15BrFN5O — CID 19347167

IUPAC(E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)cn1
InChIInChI=1S/C17H15BrFN5O/c1-23-9-13(8-20-23)4-7-16(25)21-17-15(18)11-24(22-17)10-12-2-5-14(19)6-3-12/h2-9,11H,10H2,1H3,(H,21,22,25)/b7-4+
InChIKeyARMMWBZHSJRHGE-QPJJXVBHSA-N
MW404.24 g/mol
LogP3.22
Rot. Bonds5

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

(E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 19347167) has the molecular formula C17H15BrFN5O and a molecular weight of 404.24 g/mol. Its IUPAC name is (E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID19347167
Molecular FormulaC17H15BrFN5O
Molecular Weight404.24 g/mol
Exact Mass403.04
IUPAC Name(E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)cn1
InChIInChI=1S/C17H15BrFN5O/c1-23-9-13(8-20-23)4-7-16(25)21-17-15(18)11-24(22-17)10-12-2-5-14(19)6-3-12/h2-9,11H,10H2,1H3,(H,21,22,25)/b7-4+
InChIKeyARMMWBZHSJRHGE-QPJJXVBHSA-N
XLogP3.22
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 53.22
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

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19347187
(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19409255
(E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19401081
(Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19347313
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 1235990
(E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19347192
3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498244
4-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496249
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19347272
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19392684
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19400807
(Z)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19409192

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 19347167) is (E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)cn1.
What is the InChIKey of (E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is ARMMWBZHSJRHGE-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H15BrFN5O/c1-23-9-13(8-20-23)4-7-16(25)21-17-15(18)11-24(22-17)10-12-2-5-14(19)6-3-12/h2-9,11H,10H2,1H3,(H,21,22,25)/b7-4+.
What are the key properties of (E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 404.24 g/mol, XLogP of 3.22, 5 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-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 19347167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).