N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide

C28H27BrN4O3 — CID 175398256

IUPACN-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C28H27BrN4O3/c1-30-27(34)25(16-20-7-6-10-22(29)15-20)31-28(35)26-17-24(21-8-4-3-5-9-21)32-33(26)18-19-11-13-23(36-2)14-12-19/h3-15,17,25H,16,18H2,1-2H3,(H,30,34)(H,31,35)/t25-/m0/s1
InChIKeyHSPXENVQXGKGJT-VWLOTQADSA-N
MW547.45 g/mol
LogP4.46
Rot. Bonds9

About N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide

N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide (PubChem CID 175398256) has the molecular formula C28H27BrN4O3 and a molecular weight of 547.45 g/mol. Its IUPAC name is N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide
PubChem CID175398256
Molecular FormulaC28H27BrN4O3
Molecular Weight547.45 g/mol
Exact Mass546.13
IUPAC NameN-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C28H27BrN4O3/c1-30-27(34)25(16-20-7-6-10-22(29)15-20)31-28(35)26-17-24(21-8-4-3-5-9-21)32-33(26)18-19-11-13-23(36-2)14-12-19/h3-15,17,25H,16,18H2,1-2H3,(H,30,34)(H,31,35)/t25-/m0/s1
InChIKeyHSPXENVQXGKGJT-VWLOTQADSA-N
XLogP4.46
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.45
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-{7-Methyl-4-oxo-2-phenyl-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL}-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
CID 20953667

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide (CID 175398256) is N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide is CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(OC)cc1.
What is the InChIKey of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide?
The InChIKey is HSPXENVQXGKGJT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27BrN4O3/c1-30-27(34)25(16-20-7-6-10-22(29)15-20)31-28(35)26-17-24(21-8-4-3-5-9-21)32-33(26)18-19-11-13-23(36-2)14-12-19/h3-15,17,25H,16,18H2,1-2H3,(H,30,34)(H,31,35)/t25-/m0/s1.
What are the key properties of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide?
N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide has a molecular weight of 547.45 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 175398256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).