(2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid

C24H20BrN5O3 — CID 166356773

IUPAC(2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(NC(=O)c2cn(-c3ccncc3)nc2-c2cccc(Br)c2)cc1)C(=O)O
InChIInChI=1S/C24H20BrN5O3/c25-17-3-1-2-16(13-17)22-20(14-30(29-22)19-8-10-27-11-9-19)23(31)28-18-6-4-15(5-7-18)12-21(26)24(32)33/h1-11,13-14,21H,12,26H2,(H,28,31)(H,32,33)/t21-/m0/s1
InChIKeyIXJXAHJNZPWVHH-NRFANRHFSA-N
MW506.36 g/mol
LogP3.90
Rot. Bonds7

About (2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid (PubChem CID 166356773) has the molecular formula C24H20BrN5O3 and a molecular weight of 506.36 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid
PubChem CID166356773
Molecular FormulaC24H20BrN5O3
Molecular Weight506.36 g/mol
Exact Mass505.07
IUPAC Name(2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(NC(=O)c2cn(-c3ccncc3)nc2-c2cccc(Br)c2)cc1)C(=O)O
InChIInChI=1S/C24H20BrN5O3/c25-17-3-1-2-16(13-17)22-20(14-30(29-22)19-8-10-27-11-9-19)23(31)28-18-6-4-15(5-7-18)12-21(26)24(32)33/h1-11,13-14,21H,12,26H2,(H,28,31)(H,32,33)/t21-/m0/s1
InChIKeyIXJXAHJNZPWVHH-NRFANRHFSA-N
XLogP3.90
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

3-(3-bromophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 1287471
3-(4-bromophenyl)-N,1-diphenylpyrazole-4-carboxamide
CID 1339749
N-(3-chlorophenyl)-1-phenyl-3-pyridin-4-ylpyrazole-4-carboxamide
CID 166184461
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-methylphenyl)-3-phenylpyrazole-4-carboxamide
CID 31858323
3-(4-bromophenyl)-N-(4-hydroxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 178135055
4-[[3-(3-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287582
1-phenyl-N-[4-(pyrazol-1-ylmethyl)phenyl]-3-pyridin-3-ylpyrazole-4-carboxamide
CID 55969423
N-(3-acetamido-4-methylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 55784527
N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 55901579
1-phenyl-3-pyridin-3-yl-N-[3-(pyridin-3-ylmethoxy)phenyl]pyrazole-4-carboxamide
CID 55804567
N-(4-acetamidophenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 9110013
N-(4-tert-butylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 7914296

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid (CID 166356773) is (2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid is N[C@@H](Cc1ccc(NC(=O)c2cn(-c3ccncc3)nc2-c2cccc(Br)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is IXJXAHJNZPWVHH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20BrN5O3/c25-17-3-1-2-16(13-17)22-20(14-30(29-22)19-8-10-27-11-9-19)23(31)28-18-6-4-15(5-7-18)12-21(26)24(32)33/h1-11,13-14,21H,12,26H2,(H,28,31)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 506.36 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[3-(3-bromophenyl)-1-pyridin-4-ylpyrazole-4-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 166356773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).