(Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one

C10H14BrN3O — CID 17024621

IUPAC(Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCCn1cc(Br)c(C(=O)/C=C\N(C)C)n1
InChIInChI=1S/C10H14BrN3O/c1-4-14-7-8(11)10(12-14)9(15)5-6-13(2)3/h5-7H,4H2,1-3H3/b6-5-
InChIKeyVYTSHNXQERRPRH-WAYWQWQTSA-N
MW272.15 g/mol
LogP1.92
Rot. Bonds4

About (Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one

(Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 17024621) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is (Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID17024621
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name(Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCCn1cc(Br)c(C(=O)/C=C\N(C)C)n1
InChIInChI=1S/C10H14BrN3O/c1-4-14-7-8(11)10(12-14)9(15)5-6-13(2)3/h5-7H,4H2,1-3H3/b6-5-
InChIKeyVYTSHNXQERRPRH-WAYWQWQTSA-N
XLogP1.92
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-ethyl-N-methoxy-N-methylpyrazole-3-carboxamide
CID 167451248
1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 4863094
4-bromo-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19267324
3-(dimethylamino)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 42573729
4-bromo-1-ethyl-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19278178
4-bromo-1-ethylpyrazole-3-carbaldehyde
CID 7019416
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide
CID 45147682
4-bromo-N-[5-(dimethylcarbamoyl)-1-ethylpyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19267522
4-bromo-N-(2,6-dichlorophenyl)-1-ethylpyrazole-3-carboxamide
CID 19267283
3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498314
4-bromo-1-ethyl-N-[4-[(1-methylpyrazole-3-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19267490
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide
CID 19277989

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one (CID 17024621) is (Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one is CCn1cc(Br)c(C(=O)/C=C\N(C)C)n1.
What is the InChIKey of (Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is VYTSHNXQERRPRH-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H14BrN3O/c1-4-14-7-8(11)10(12-14)9(15)5-6-13(2)3/h5-7H,4H2,1-3H3/b6-5-.
What are the key properties of (Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one?
(Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 272.15 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromo-1-ethylpyrazol-3-yl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 17024621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).