[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone

C22H17Br2N3O2 — CID 70685963

IUPAC[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cncc(Br)c3)C(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C22H17Br2N3O2/c1-29-19-8-4-14(5-9-19)20-11-21(15-2-6-17(23)7-3-15)27(26-20)22(28)16-10-18(24)13-25-12-16/h2-10,12-13,21H,11H2,1H3
InChIKeyYSQYGFYRUKXOIG-UHFFFAOYSA-N
MW515.21 g/mol
LogP5.61
Rot. Bonds4

About [3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone

[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone (PubChem CID 70685963) has the molecular formula C22H17Br2N3O2 and a molecular weight of 515.21 g/mol. Its IUPAC name is [3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone
PubChem CID70685963
Molecular FormulaC22H17Br2N3O2
Molecular Weight515.21 g/mol
Exact Mass512.97
IUPAC Name[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone
SMILESCOc1ccc(C2=NN(C(=O)c3cncc(Br)c3)C(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C22H17Br2N3O2/c1-29-19-8-4-14(5-9-19)20-11-21(15-2-6-17(23)7-3-15)27(26-20)22(28)16-10-18(24)13-25-12-16/h2-10,12-13,21H,11H2,1H3
InChIKeyYSQYGFYRUKXOIG-UHFFFAOYSA-N
XLogP5.61
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.21
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7092205
[(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
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4051947
4-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039093
[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3098588
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 27101392
(5-bromo-3-pyridinyl)-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796701
1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one
CID 1416079

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone?
The IUPAC name of [3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone (CID 70685963) is [3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone.
What is the SMILES notation for [3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone?
The canonical SMILES for [3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone is COc1ccc(C2=NN(C(=O)c3cncc(Br)c3)C(c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of [3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone?
The InChIKey is YSQYGFYRUKXOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br2N3O2/c1-29-19-8-4-14(5-9-19)20-11-21(15-2-6-17(23)7-3-15)27(26-20)22(28)16-10-18(24)13-25-12-16/h2-10,12-13,21H,11H2,1H3.
What are the key properties of [3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone?
[3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone has a molecular weight of 515.21 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-bromo-3-pyridinyl)methanone is sourced from PubChem (CID 70685963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).