5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide

C20H16BrFN4O2 — CID 86954180

IUPAC5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(-n3cc(Br)cn3)c(F)c2)cc1C(N)=O
InChIInChI=1S/C20H16BrFN4O2/c1-12-2-5-15(9-16(12)20(23)28)25-19(27)7-4-13-3-6-18(17(22)8-13)26-11-14(21)10-24-26/h2-11H,1H3,(H2,23,28)(H,25,27)/b7-4+
InChIKeyKBVNHEAOGPNHDR-QPJJXVBHSA-N
MW443.28 g/mol
LogP3.83
Rot. Bonds5

About 5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide

5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide (PubChem CID 86954180) has the molecular formula C20H16BrFN4O2 and a molecular weight of 443.28 g/mol. Its IUPAC name is 5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide.

Molecular Properties

Compound Name5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide
PubChem CID86954180
Molecular FormulaC20H16BrFN4O2
Molecular Weight443.28 g/mol
Exact Mass442.04
IUPAC Name5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(-n3cc(Br)cn3)c(F)c2)cc1C(N)=O
InChIInChI=1S/C20H16BrFN4O2/c1-12-2-5-15(9-16(12)20(23)28)25-19(27)7-4-13-3-6-18(17(22)8-13)26-11-14(21)10-24-26/h2-11H,1H3,(H2,23,28)(H,25,27)/b7-4+
InChIKeyKBVNHEAOGPNHDR-QPJJXVBHSA-N
XLogP3.83
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylpropanoate
CID 86954051
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-cyclopentylprop-2-enamide
CID 86953960
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[2-(methoxymethyl)phenyl]prop-2-enamide
CID 86954073
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 86954194
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 86957582
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 86953976
methyl 3-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]-ethylamino]-2-methylpropanoate
CID 86954174
(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 86957229
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enamide
CID 166408288
[4-(4-carbamoylpyrazol-1-yl)-3-fluorophenyl]carbamic acid
CID 91043699
N-[[1-[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]piperidin-3-yl]methyl]acetamide
CID 86957386
N,3-bis(3,4-difluorophenyl)prop-2-enamide
CID 71420101

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide?
The IUPAC name of 5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide (CID 86954180) is 5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide.
What is the SMILES notation for 5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide?
The canonical SMILES for 5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide is Cc1ccc(NC(=O)/C=C/c2ccc(-n3cc(Br)cn3)c(F)c2)cc1C(N)=O.
What is the InChIKey of 5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide?
The InChIKey is KBVNHEAOGPNHDR-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H16BrFN4O2/c1-12-2-5-15(9-16(12)20(23)28)25-19(27)7-4-13-3-6-18(17(22)8-13)26-11-14(21)10-24-26/h2-11H,1H3,(H2,23,28)(H,25,27)/b7-4+.
What are the key properties of 5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide?
5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide has a molecular weight of 443.28 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-[4-(4-bromopyrazol-1-yl)-3-fluorophenyl]prop-2-enoyl]amino]-2-methylbenzamide is sourced from PubChem (CID 86954180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).