(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

C17H21N3O — CID 19540862

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2ccc(N(C)C)cc2)c1C
InChIInChI=1S/C17H21N3O/c1-5-20-13(2)16(12-18-20)17(21)11-8-14-6-9-15(10-7-14)19(3)4/h6-12H,5H2,1-4H3/b11-8+
InChIKeyRJJBGXYVGXVMMI-DHZHZOJOSA-N
MW283.38 g/mol
LogP3.17
Rot. Bonds5

About (E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19540862) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19540862
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2ccc(N(C)C)cc2)c1C
InChIInChI=1S/C17H21N3O/c1-5-20-13(2)16(12-18-20)17(21)11-8-14-6-9-15(10-7-14)19(3)4/h6-12H,5H2,1-4H3/b11-8+
InChIKeyRJJBGXYVGXVMMI-DHZHZOJOSA-N
XLogP3.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19540962
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541012
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19540982
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19540846
3-(5-bromo-2-hydroxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 3461476
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4867818
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391
(Z)-1-(1,5-dimethylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 19621426
(E)-3-(2-chloro-6-fluorophenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540848
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541011
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19540858
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540953

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (CID 19540862) is (E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is CCn1ncc(C(=O)/C=C/c2ccc(N(C)C)cc2)c1C.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is RJJBGXYVGXVMMI-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H21N3O/c1-5-20-13(2)16(12-18-20)17(21)11-8-14-6-9-15(10-7-14)19(3)4/h6-12H,5H2,1-4H3/b11-8+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 283.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19540862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).