(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C18H16BrN3OS — CID 55414593

IUPAC(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCN(Cc1ccc(Br)s1)C(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H16BrN3OS/c1-21(13-16-8-9-17(19)24-16)18(23)10-7-14-11-20-22(12-14)15-5-3-2-4-6-15/h2-12H,13H2,1H3/b10-7+
InChIKeyIBNDNVDQBUPUJW-JXMROGBWSA-N
MW402.32 g/mol
LogP4.37
Rot. Bonds5

About (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 55414593) has the molecular formula C18H16BrN3OS and a molecular weight of 402.32 g/mol. Its IUPAC name is (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID55414593
Molecular FormulaC18H16BrN3OS
Molecular Weight402.32 g/mol
Exact Mass401.02
IUPAC Name(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCN(Cc1ccc(Br)s1)C(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C18H16BrN3OS/c1-21(13-16-8-9-17(19)24-16)18(23)10-7-14-11-20-22(12-14)15-5-3-2-4-6-15/h2-12H,13H2,1H3/b10-7+
InChIKeyIBNDNVDQBUPUJW-JXMROGBWSA-N
XLogP4.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.37
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

(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 38085432
(E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
CID 31839809
(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 51230206
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9089683
(E)-N-(1-hydroxypropan-2-yl)-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 109388413
(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide
CID 32544769
(E)-N-methyl-3-(4-nitrophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333156
(E)-N-benzyl-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 38271246
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 17398201
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
(E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9026830

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 55414593) is (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CN(Cc1ccc(Br)s1)C(=O)/C=C/c1cnn(-c2ccccc2)c1.
What is the InChIKey of (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is IBNDNVDQBUPUJW-JXMROGBWSA-N. The full InChI is InChI=1S/C18H16BrN3OS/c1-21(13-16-8-9-17(19)24-16)18(23)10-7-14-11-20-22(12-14)15-5-3-2-4-6-15/h2-12H,13H2,1H3/b10-7+.
What are the key properties of (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 402.32 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55414593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).