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

C21H20FN3O2 — CID 19409543

IUPAC(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(C)n(Cc3ccccc3F)n2)cc1
InChIInChI=1S/C21H20FN3O2/c1-15-13-20(24-25(15)14-17-5-3-4-6-19(17)22)23-21(26)12-9-16-7-10-18(27-2)11-8-16/h3-13H,14H2,1-2H3,(H,23,24,26)/b12-9+
InChIKeyHKXLRXNELBCRGU-FMIVXFBMSA-N
MW365.41 g/mol
LogP4.04
Rot. Bonds6

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

(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 19409543) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID19409543
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(C)n(Cc3ccccc3F)n2)cc1
InChIInChI=1S/C21H20FN3O2/c1-15-13-20(24-25(15)14-17-5-3-4-6-19(17)22)23-21(26)12-9-16-7-10-18(27-2)11-8-16/h3-13H,14H2,1-2H3,(H,23,24,26)/b12-9+
InChIKeyHKXLRXNELBCRGU-FMIVXFBMSA-N
XLogP4.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19409568
(E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide
CID 19409508
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19411298
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491608
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1017891
(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 19339409
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19411316
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19335473
1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19403474
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19347005
(E)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19339410
(E)-N-(1-benzyl-5-methylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19337452

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 19409543) is (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(C)n(Cc3ccccc3F)n2)cc1.
What is the InChIKey of (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is HKXLRXNELBCRGU-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-15-13-20(24-25(15)14-17-5-3-4-6-19(17)22)23-21(26)12-9-16-7-10-18(27-2)11-8-16/h3-13H,14H2,1-2H3,(H,23,24,26)/b12-9+.
What are the key properties of (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 365.41 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19409543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).