2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid

C18H14BrN3O3 — CID 154877134

IUPAC2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid
SMILESO=C(NC(C(=O)O)c1ccccc1)c1ccn(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H14BrN3O3/c19-13-6-8-14(9-7-13)22-11-10-15(21-22)17(23)20-16(18(24)25)12-4-2-1-3-5-12/h1-11,16H,(H,20,23)(H,24,25)
InChIKeyQSEIHTRYWANXNB-UHFFFAOYSA-N
MW400.23 g/mol
LogP3.19
Rot. Bonds5

About 2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid

2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid (PubChem CID 154877134) has the molecular formula C18H14BrN3O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid
PubChem CID154877134
Molecular FormulaC18H14BrN3O3
Molecular Weight400.23 g/mol
Exact Mass399.02
IUPAC Name2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid
SMILESO=C(NC(C(=O)O)c1ccccc1)c1ccn(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H14BrN3O3/c19-13-6-8-14(9-7-13)22-11-10-15(21-22)17(23)20-16(18(24)25)12-4-2-1-3-5-12/h1-11,16H,(H,20,23)(H,24,25)
InChIKeyQSEIHTRYWANXNB-UHFFFAOYSA-N
XLogP3.19
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-phenyl-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
CID 119367836
2-[(4-bromobenzoyl)amino]-2-phenylacetic acid
CID 16776362
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-2-phenylacetic acid
CID 103804582
2-[[2-(4-chlorophenyl)triazole-4-carbonyl]amino]-2-phenylacetic acid
CID 154877144
(2R)-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 107562752
(2S)-4-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119362167
methyl (2S)-2-[(1-phenylpyrazole-3-carbonyl)amino]propanoate
CID 87040358
3-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119211592
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid
CID 107971318
2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone
CID 105078940
N-[(2S)-1-ethylsulfonylpropan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 95322595
N-(1-hydroxybutan-2-yl)-1-phenylpyrazole-3-carboxamide
CID 43428002

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid (CID 154877134) is 2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid is O=C(NC(C(=O)O)c1ccccc1)c1ccn(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is QSEIHTRYWANXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3/c19-13-6-8-14(9-7-13)22-11-10-15(21-22)17(23)20-16(18(24)25)12-4-2-1-3-5-12/h1-11,16H,(H,20,23)(H,24,25).
What are the key properties of 2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid?
2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 400.23 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)pyrazole-3-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 154877134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).