5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide

C24H16BrClN4O2 — CID 118455998

IUPAC5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide
SMILESN#Cc1cc(NC(=O)c2cc(Br)ccc2Cl)n(-c2cccc(OCc3ccccc3)c2)n1
InChIInChI=1S/C24H16BrClN4O2/c25-17-9-10-22(26)21(11-17)24(31)28-23-12-18(14-27)29-30(23)19-7-4-8-20(13-19)32-15-16-5-2-1-3-6-16/h1-13H,15H2,(H,28,31)
InChIKeyUUJSIGPKTYIAIN-UHFFFAOYSA-N
MW507.78 g/mol
LogP5.99
Rot. Bonds6

About 5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide

5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide (PubChem CID 118455998) has the molecular formula C24H16BrClN4O2 and a molecular weight of 507.78 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide
PubChem CID118455998
Molecular FormulaC24H16BrClN4O2
Molecular Weight507.78 g/mol
Exact Mass506.01
IUPAC Name5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide
SMILESN#Cc1cc(NC(=O)c2cc(Br)ccc2Cl)n(-c2cccc(OCc3ccccc3)c2)n1
InChIInChI=1S/C24H16BrClN4O2/c25-17-9-10-22(26)21(11-17)24(31)28-23-12-18(14-27)29-30(23)19-7-4-8-20(13-19)32-15-16-5-2-1-3-6-16/h1-13H,15H2,(H,28,31)
InChIKeyUUJSIGPKTYIAIN-UHFFFAOYSA-N
XLogP5.99
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.78
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-chloro-N-(4-phenylmethoxyphenyl)benzamide
CID 2953641
4-bromo-2-chloro-N-[3-[(3-cyanophenyl)methoxy]phenyl]benzamide
CID 60512198
N-(3,4-dichlorophenyl)-3-phenylmethoxybenzamide
CID 17148514
2-chloro-5-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 130176587
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492
5-bromo-2-chloro-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]benzamide
CID 43018546
2-chloro-5-phenylmethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 72710604
4-bromo-N-(3-chlorophenyl)-2-phenylmethoxybenzamide
CID 11327512
N-[3-[(3-cyanophenyl)methoxy]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 39500262
N-[2-(3-bromophenyl)-5-methylpyrazol-3-yl]-2,3-dichlorobenzamide
CID 55643391
5-bromo-2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]benzamide
CID 41241895
5-bromo-2-chloro-N-[3-(methoxymethyl)phenyl]benzamide
CID 32638343

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide (CID 118455998) is 5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide is N#Cc1cc(NC(=O)c2cc(Br)ccc2Cl)n(-c2cccc(OCc3ccccc3)c2)n1.
What is the InChIKey of 5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide?
The InChIKey is UUJSIGPKTYIAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClN4O2/c25-17-9-10-22(26)21(11-17)24(31)28-23-12-18(14-27)29-30(23)19-7-4-8-20(13-19)32-15-16-5-2-1-3-6-16/h1-13H,15H2,(H,28,31).
What are the key properties of 5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide?
5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide has a molecular weight of 507.78 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[3-cyano-1-(3-phenylmethoxyphenyl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 118455998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).