(E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one

C21H19ClFN3O2 — CID 147058934

IUPAC(E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one
SMILESNc1ccccc1CC(=O)/C=C/c1cnn(CCOc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C21H19ClFN3O2/c22-17-10-18(23)12-20(11-17)28-8-7-26-14-15(13-25-26)5-6-19(27)9-16-3-1-2-4-21(16)24/h1-6,10-14H,7-9,24H2/b6-5+
InChIKeyBCUHSNHFELMQQM-AATRIKPKSA-N
MW399.85 g/mol
LogP4.16
Rot. Bonds8

About (E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one

(E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one (PubChem CID 147058934) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is (E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one
PubChem CID147058934
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name(E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one
SMILESNc1ccccc1CC(=O)/C=C/c1cnn(CCOc2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C21H19ClFN3O2/c22-17-10-18(23)12-20(11-17)28-8-7-26-14-15(13-25-26)5-6-19(27)9-16-3-1-2-4-21(16)24/h1-6,10-14H,7-9,24H2/b6-5+
InChIKeyBCUHSNHFELMQQM-AATRIKPKSA-N
XLogP4.16
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one
CID 147943224
tert-butyl-[2-[[(E)-3-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]prop-2-enoyl]amino]phenyl]carbamic acid
CID 118116845
(E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one
CID 158005518
(E)-1-(2-amino-5-fluorophenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-amino-4-methylphenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-aminophenyl)-4-(1-benzylpyrazol-4-yl)but-3-en-2-one;(E)-N-(2-aminophenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide;(E)-1-(2-aminophenyl)-4-[1-[2-(4-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-aminophenyl)-4-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-aminophenyl)-4-[1-[(6-methyl-2-pyridinyl)methyl]pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-aminophenyl)-4-[1-(2-phenoxyethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-aminophenyl)-4-[1-(4-phenylbutyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-aminophenyl)-4-[1-(2-phenylethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-aminophenyl)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-aminophenyl)-4-[1-(3-phenylpropyl)pyrazol-4-yl]but-3-en-2-one
CID 159739225
2-[1-(2-phenoxyethyl)pyrazol-4-yl]aniline
CID 63338298
4-chloro-1-[2-(3-chlorophenoxy)ethyl]pyrazole
CID 52731677
1-[2-(4-fluorophenoxy)ethyl]pyrazol-4-amine
CID 50999569
(E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-aminophenyl)-4-[1-(cyclopropylmethyl)pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-aminophenyl)-4-[1-[2-(3,5-difluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-aminophenyl)-4-[1-[(E)-3-(4-fluorophenyl)prop-2-enyl]pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-aminophenyl)-4-imidazo[1,2-a]pyridin-2-ylbut-3-en-2-one;(E)-N-(2-aminophenyl)-3-imidazo[1,2-a]pyridin-3-ylprop-2-enamide;(E)-1-(2-aminophenyl)-4-imidazo[2,1-b][1,3]thiazol-2-ylbut-3-en-2-one;(E)-1-(2-aminophenyl)-4-(1-methylimidazol-4-yl)but-3-en-2-one;(E)-1-(2-aminophenyl)-4-(2-methyl-1,3-oxazol-4-yl)but-3-en-2-one;(E)-N-(2-aminophenyl)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enamide;(E)-1-(2-aminophenyl)-4-[1-[2-(4-methylphenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one;(E)-1-(2-aminophenyl)-4-(1-methylpyrazol-3-yl)but-3-en-2-one;(E)-1-(2-aminophenyl)-4-(1-methylpyrazol-4-yl)but-3-en-2-one;(E)-1-(2-aminophenyl)-4-(2-methyl-1,3-thiazol-5-yl)but-3-en-2-one;(E)-N-(2-aminophenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide;(E)-N-(2-aminophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide;(E)-1-(2-aminophenyl)-4-pyrazolo[1,5-a]pyridin-2-ylbut-3-en-2-one
CID 159481106
(E)-3-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-4-yl]prop-2-enoic acid
CID 122241003
3-(2-aminophenyl)-N-(3-chloro-5-fluorophenyl)propanamide
CID 107365916
2-(4-aminopyrazol-1-yl)-N-(3-chloro-5-fluorophenyl)acetamide
CID 107363404
4-[2-(4-chloropyrazol-1-yl)ethoxy]benzohydrazide
CID 55214069

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one?
The IUPAC name of (E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one (CID 147058934) is (E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one.
What is the SMILES notation for (E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one?
The canonical SMILES for (E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one is Nc1ccccc1CC(=O)/C=C/c1cnn(CCOc2cc(F)cc(Cl)c2)c1.
What is the InChIKey of (E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one?
The InChIKey is BCUHSNHFELMQQM-AATRIKPKSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c22-17-10-18(23)12-20(11-17)28-8-7-26-14-15(13-25-26)5-6-19(27)9-16-3-1-2-4-21(16)24/h1-6,10-14H,7-9,24H2/b6-5+.
What are the key properties of (E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one?
(E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one has a molecular weight of 399.85 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-aminophenyl)-4-[1-[2-(3-chloro-5-fluorophenoxy)ethyl]pyrazol-4-yl]but-3-en-2-one is sourced from PubChem (CID 147058934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).