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

C28H27BrN4O3 — CID 175398275

IUPACN-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide
SMILESCNC(=O)C(Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2)nn1Cc1cccc(OC)c1
InChIInChI=1S/C28H27BrN4O3/c1-30-27(34)25(16-19-8-6-12-22(29)14-19)31-28(35)26-17-24(21-10-4-3-5-11-21)32-33(26)18-20-9-7-13-23(15-20)36-2/h3-15,17,25H,16,18H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyQSQQITZPYYGXOP-UHFFFAOYSA-N
MW547.45 g/mol
LogP4.46
Rot. Bonds9

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

N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide (PubChem CID 175398275) has the molecular formula C28H27BrN4O3 and a molecular weight of 547.45 g/mol. Its IUPAC name is N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide
PubChem CID175398275
Molecular FormulaC28H27BrN4O3
Molecular Weight547.45 g/mol
Exact Mass546.13
IUPAC NameN-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide
SMILESCNC(=O)C(Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2)nn1Cc1cccc(OC)c1
InChIInChI=1S/C28H27BrN4O3/c1-30-27(34)25(16-19-8-6-12-22(29)14-19)31-28(35)26-17-24(21-10-4-3-5-11-21)32-33(26)18-20-9-7-13-23(15-20)36-2/h3-15,17,25H,16,18H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyQSQQITZPYYGXOP-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide (CID 175398275) is N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide is CNC(=O)C(Cc1cccc(Br)c1)NC(=O)c1cc(-c2ccccc2)nn1Cc1cccc(OC)c1.
What is the InChIKey of N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide?
The InChIKey is QSQQITZPYYGXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O3/c1-30-27(34)25(16-19-8-6-12-22(29)14-19)31-28(35)26-17-24(21-10-4-3-5-11-21)32-33(26)18-20-9-7-13-23(15-20)36-2/h3-15,17,25H,16,18H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide?
N-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-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-[3-(3-bromophenyl)-1-(methylamino)-1-oxopropan-2-yl]-1-[(3-methoxyphenyl)methyl]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 175398275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).