(E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide

C15H18BrN3OS — CID 55725986

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(Br)s2)n(C(C)(C)C)n1
InChIInChI=1S/C15H18BrN3OS/c1-10-9-13(19(18-10)15(2,3)4)17-14(20)8-6-11-5-7-12(16)21-11/h5-9H,1-4H3,(H,17,20)/b8-6+
InChIKeyGEUYWXDGTVPEPY-SOFGYWHQSA-N
MW368.30 g/mol
LogP4.42
Rot. Bonds3

About (E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide (PubChem CID 55725986) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide
PubChem CID55725986
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(Br)s2)n(C(C)(C)C)n1
InChIInChI=1S/C15H18BrN3OS/c1-10-9-13(19(18-10)15(2,3)4)17-14(20)8-6-11-5-7-12(16)21-11/h5-9H,1-4H3,(H,17,20)/b8-6+
InChIKeyGEUYWXDGTVPEPY-SOFGYWHQSA-N
XLogP4.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.42
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-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 55727022
(E)-N-(2-bromo-4-methylphenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 26524126
(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 55727209
2-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 61263021
(E)-N-(3-bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 129245252
(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 24506380
(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115410076
(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115870200
3-[3-(5-bromothiophen-2-yl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid
CID 77043269
(E)-3-(5-bromothiophen-2-yl)-N-(2-methyl-5-methylsulfonylphenyl)prop-2-enamide
CID 26811859
ethyl N-(2-tert-butyl-5-methylpyrazol-3-yl)carbamate
CID 110470603
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16547341

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide (CID 55725986) is (E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2ccc(Br)s2)n(C(C)(C)C)n1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide?
The InChIKey is GEUYWXDGTVPEPY-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c1-10-9-13(19(18-10)15(2,3)4)17-14(20)8-6-11-5-7-12(16)21-11/h5-9H,1-4H3,(H,17,20)/b8-6+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide has a molecular weight of 368.30 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(2-tert-butyl-5-methylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 55725986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).