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

C28H27BrN4O2 — CID 175866200

IUPACN-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2)n(Cc2cccc(C)c2)n1
InChIInChI=1S/C28H27BrN4O2/c1-19-8-6-10-21(14-19)18-33-26(22-11-4-3-5-12-22)17-25(32-33)28(35)31-24(27(34)30-2)16-20-9-7-13-23(29)15-20/h3-15,17,24H,16,18H2,1-2H3,(H,30,34)(H,31,35)/t24-/m0/s1
InChIKeyZFJKUGAPBIZLBP-DEOSSOPVSA-N
MW531.45 g/mol
LogP4.76
Rot. Bonds8

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

N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide (PubChem CID 175866200) has the molecular formula C28H27BrN4O2 and a molecular weight of 531.45 g/mol. Its IUPAC name is N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide
PubChem CID175866200
Molecular FormulaC28H27BrN4O2
Molecular Weight531.45 g/mol
Exact Mass530.13
IUPAC NameN-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2)n(Cc2cccc(C)c2)n1
InChIInChI=1S/C28H27BrN4O2/c1-19-8-6-10-21(14-19)18-33-26(22-11-4-3-5-12-22)17-25(32-33)28(35)31-24(27(34)30-2)16-20-9-7-13-23(29)15-20/h3-15,17,24H,16,18H2,1-2H3,(H,30,34)(H,31,35)/t24-/m0/s1
InChIKeyZFJKUGAPBIZLBP-DEOSSOPVSA-N
XLogP4.76
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide (CID 175866200) is N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide is CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2)n(Cc2cccc(C)c2)n1.
What is the InChIKey of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide?
The InChIKey is ZFJKUGAPBIZLBP-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27BrN4O2/c1-19-8-6-10-21(14-19)18-33-26(22-11-4-3-5-12-22)17-25(32-33)28(35)31-24(27(34)30-2)16-20-9-7-13-23(29)15-20/h3-15,17,24H,16,18H2,1-2H3,(H,30,34)(H,31,35)/t24-/m0/s1.
What are the key properties of N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide?
N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide has a molecular weight of 531.45 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 175866200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).