(5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

C28H21BrClN3O2 — CID 70696440

IUPAC(5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H21BrClN3O2/c29-23-14-22(16-31-17-23)28(34)33-27(15-26(32-33)20-6-10-24(30)11-7-20)21-8-12-25(13-9-21)35-18-19-4-2-1-3-5-19/h1-14,16-17,27H,15,18H2
InChIKeyVASPPUPMPCWXDJ-UHFFFAOYSA-N
MW546.85 g/mol
LogP7.07
Rot. Bonds6

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

(5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 70696440) has the molecular formula C28H21BrClN3O2 and a molecular weight of 546.85 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID70696440
Molecular FormulaC28H21BrClN3O2
Molecular Weight546.85 g/mol
Exact Mass545.05
IUPAC Name(5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H21BrClN3O2/c29-23-14-22(16-31-17-23)28(34)33-27(15-26(32-33)20-6-10-24(30)11-7-20)21-8-12-25(13-9-21)35-18-19-4-2-1-3-5-19/h1-14,16-17,27H,15,18H2
InChIKeyVASPPUPMPCWXDJ-UHFFFAOYSA-N
XLogP7.07
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.85
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-chloro-3-pyridinyl)methanone
CID 70694359
[2-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 4039398
(3-(4-bromophenyl)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-3-yl)methanone
CID 4246771
[2-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 4536507
2-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 4878922
[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 66561159
(5-Bromo-3-pyridinyl)-[3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 70681716
[3-(4-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-chloro-3-pyridinyl)methanone
CID 70685962
[5-(4-Hydroxyphenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 137655391
[5-(4-Hydroxyphenyl)-3-(4-propan-2-yloxyphenyl)-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 137659535
[2-[5-(4-Chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 5031389
(3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-3-yl)methanone
CID 3791076

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 70696440) is (5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is O=C(c1cncc(Br)c1)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is VASPPUPMPCWXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrClN3O2/c29-23-14-22(16-31-17-23)28(34)33-27(15-26(32-33)20-6-10-24(30)11-7-20)21-8-12-25(13-9-21)35-18-19-4-2-1-3-5-19/h1-14,16-17,27H,15,18H2.
What are the key properties of (5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
(5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 546.85 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[5-(4-chlorophenyl)-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 70696440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).