N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide

C29H23BrN4O3 — CID 167713631

IUPACN-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide
SMILESO=C(COc1ccc(C2=NN(C(=O)c3ccncc3)C(c3ccccc3)C2)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C29H23BrN4O3/c30-23-8-10-24(11-9-23)32-28(35)19-37-25-12-6-20(7-13-25)26-18-27(21-4-2-1-3-5-21)34(33-26)29(36)22-14-16-31-17-15-22/h1-17,27H,18-19H2,(H,32,35)
InChIKeyVLNYUQSZSUKOTE-UHFFFAOYSA-N
MW555.43 g/mol
LogP5.85
Rot. Bonds7

About N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide

N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide (PubChem CID 167713631) has the molecular formula C29H23BrN4O3 and a molecular weight of 555.43 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide
PubChem CID167713631
Molecular FormulaC29H23BrN4O3
Molecular Weight555.43 g/mol
Exact Mass554.10
IUPAC NameN-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide
SMILESO=C(COc1ccc(C2=NN(C(=O)c3ccncc3)C(c3ccccc3)C2)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C29H23BrN4O3/c30-23-8-10-24(11-9-23)32-28(35)19-37-25-12-6-20(7-13-25)26-18-27(21-4-2-1-3-5-21)34(33-26)29(36)22-14-16-31-17-15-22/h1-17,27H,18-19H2,(H,32,35)
InChIKeyVLNYUQSZSUKOTE-UHFFFAOYSA-N
XLogP5.85
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.43
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080
[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3098588
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 41299694
N-[4-[(3R)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 1264721
[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 7590767
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 4550586
N-phenyl-2-[4-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)phenoxy]acetamide
CID 2728667
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone
CID 70685963
N-[4-[[2-(4-bromophenoxy)acetyl]amino]phenyl]-2-phenylacetamide
CID 1256496
2-(4-bromophenoxy)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 17179624

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide (CID 167713631) is N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide is O=C(COc1ccc(C2=NN(C(=O)c3ccncc3)C(c3ccccc3)C2)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide?
The InChIKey is VLNYUQSZSUKOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN4O3/c30-23-8-10-24(11-9-23)32-28(35)19-37-25-12-6-20(7-13-25)26-18-27(21-4-2-1-3-5-21)34(33-26)29(36)22-14-16-31-17-15-22/h1-17,27H,18-19H2,(H,32,35).
What are the key properties of N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide?
N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide has a molecular weight of 555.43 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[4-[3-phenyl-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenoxy]acetamide is sourced from PubChem (CID 167713631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).