2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

C26H23BrFN5O2 — CID 1060987

IUPAC2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C26H23BrFN5O2/c1-2-32(26(35)29-22-11-7-6-10-21(22)27)17-25(34)30-24-16-23(18-8-4-3-5-9-18)31-33(24)20-14-12-19(28)13-15-20/h3-16H,2,17H2,1H3,(H,29,35)(H,30,34)
InChIKeyBZBIDUGLGPOWQB-UHFFFAOYSA-N
MW536.41 g/mol
LogP5.93
Rot. Bonds7

About 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 1060987) has the molecular formula C26H23BrFN5O2 and a molecular weight of 536.41 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID1060987
Molecular FormulaC26H23BrFN5O2
Molecular Weight536.41 g/mol
Exact Mass535.10
IUPAC Name2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C26H23BrFN5O2/c1-2-32(26(35)29-22-11-7-6-10-21(22)27)17-25(34)30-24-16-23(18-8-4-3-5-9-18)31-33(24)20-14-12-19(28)13-15-20/h3-16H,2,17H2,1H3,(H,29,35)(H,30,34)
InChIKeyBZBIDUGLGPOWQB-UHFFFAOYSA-N
XLogP5.93
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.41
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[(2-ethylphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3491737
2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 5040656
2-[(2-fluorophenyl)carbamoyl-pentylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3491735
2-[ethyl-[(3-ethylphenyl)carbamoyl]amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 1060992
2-[(2-ethoxyphenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3686030
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[ethyl-[(2-methoxyphenyl)carbamoyl]amino]acetamide
CID 1062155
2-[cyclohexylcarbamoyl(ethyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4680620
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4587676
N-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-propylamino]acetamide
CID 4587555
N-ethyl-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]furan-2-carboxamide
CID 42742042
N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-2-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3544290
2-[(4-chlorophenyl)carbamoyl-propylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4216356

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (CID 1060987) is 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is CCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)Nc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is BZBIDUGLGPOWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrFN5O2/c1-2-32(26(35)29-22-11-7-6-10-21(22)27)17-25(34)30-24-16-23(18-8-4-3-5-9-18)31-33(24)20-14-12-19(28)13-15-20/h3-16H,2,17H2,1H3,(H,29,35)(H,30,34).
What are the key properties of 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 536.41 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)carbamoyl-ethylamino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 1060987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).