4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide

C28H20BrClN4O2 — CID 71739964

IUPAC4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2cccc(-n3cc(-c4ccncc4)c(-c4ccc(Cl)c(O)c4)n3)c2)ccc1Br
InChIInChI=1S/C28H20BrClN4O2/c1-17-13-20(5-7-24(17)29)28(36)32-21-3-2-4-22(15-21)34-16-23(18-9-11-31-12-10-18)27(33-34)19-6-8-25(30)26(35)14-19/h2-16,35H,1H3,(H,32,36)
InChIKeySFMMQQDVXQDGDG-UHFFFAOYSA-N
MW559.85 g/mol
LogP7.28
Rot. Bonds5

About 4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide

4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide (PubChem CID 71739964) has the molecular formula C28H20BrClN4O2 and a molecular weight of 559.85 g/mol. Its IUPAC name is 4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide
PubChem CID71739964
Molecular FormulaC28H20BrClN4O2
Molecular Weight559.85 g/mol
Exact Mass558.05
IUPAC Name4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2cccc(-n3cc(-c4ccncc4)c(-c4ccc(Cl)c(O)c4)n3)c2)ccc1Br
InChIInChI=1S/C28H20BrClN4O2/c1-17-13-20(5-7-24(17)29)28(36)32-21-3-2-4-22(15-21)34-16-23(18-9-11-31-12-10-18)27(33-34)19-6-8-25(30)26(35)14-19/h2-16,35H,1H3,(H,32,36)
InChIKeySFMMQQDVXQDGDG-UHFFFAOYSA-N
XLogP7.28
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.85
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-phenylurea
CID 155517821
N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 56935458
3,5-dichloro-N-[4-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
CID 142712058
N-[4-[3-(4-chloro-3-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 56935210
N-(4-bromo-3-methylphenyl)-3-(tetrazol-1-yl)benzamide
CID 26363553
4-bromo-N-[3-(carbamoylamino)phenyl]-3-methylbenzamide
CID 115769554
1-[4-[3-(3-chloro-4-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 142712062
N-(3-chlorophenyl)-1-phenyl-3-pyridin-4-ylpyrazole-4-carboxamide
CID 166184461
N-(4-bromo-3-methylphenyl)-3-chloro-4-methylbenzamide
CID 2296154
4-bromo-N-(3-methoxyphenyl)-3-methylbenzamide
CID 112705642
4-bromo-3-methyl-N-(4-methylphenyl)benzamide
CID 113396750
N-(3-acetylphenyl)-4-hydroxy-3-methylbenzamide
CID 103955356

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide?
The IUPAC name of 4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide (CID 71739964) is 4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide?
The canonical SMILES for 4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide is Cc1cc(C(=O)Nc2cccc(-n3cc(-c4ccncc4)c(-c4ccc(Cl)c(O)c4)n3)c2)ccc1Br.
What is the InChIKey of 4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide?
The InChIKey is SFMMQQDVXQDGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrClN4O2/c1-17-13-20(5-7-24(17)29)28(36)32-21-3-2-4-22(15-21)34-16-23(18-9-11-31-12-10-18)27(33-34)19-6-8-25(30)26(35)14-19/h2-16,35H,1H3,(H,32,36).
What are the key properties of 4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide?
4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide has a molecular weight of 559.85 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 71739964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).