N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide

C25H18BrClFN3O2 — CID 19287374

IUPACN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide
SMILESCc1ccc(C(=O)c2ccccc2C(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)cc1
InChIInChI=1S/C25H18BrClFN3O2/c1-15-9-11-16(12-10-15)23(32)17-5-2-3-6-18(17)25(33)29-24-20(26)14-31(30-24)13-19-21(27)7-4-8-22(19)28/h2-12,14H,13H2,1H3,(H,29,30,33)
InChIKeySMEPVBWAFBARRE-UHFFFAOYSA-N
MW526.79 g/mol
LogP6.28
Rot. Bonds6

About N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide (PubChem CID 19287374) has the molecular formula C25H18BrClFN3O2 and a molecular weight of 526.79 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide
PubChem CID19287374
Molecular FormulaC25H18BrClFN3O2
Molecular Weight526.79 g/mol
Exact Mass525.03
IUPAC NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide
SMILESCc1ccc(C(=O)c2ccccc2C(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)cc1
InChIInChI=1S/C25H18BrClFN3O2/c1-15-9-11-16(12-10-15)23(32)17-5-2-3-6-18(17)25(33)29-24-20(26)14-31(30-24)13-19-21(27)7-4-8-22(19)28/h2-12,14H,13H2,1H3,(H,29,30,33)
InChIKeySMEPVBWAFBARRE-UHFFFAOYSA-N
XLogP6.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.79
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19287277
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19287405
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19287342
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19287355
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19287359
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506854
2-(4-chlorobenzoyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19407351
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19287286
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 19559984
2-(4-chlorobenzoyl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402799
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19570225
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22206103

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide?
The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide (CID 19287374) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide?
The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide is Cc1ccc(C(=O)c2ccccc2C(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)cc1.
What is the InChIKey of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide?
The InChIKey is SMEPVBWAFBARRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClFN3O2/c1-15-9-11-16(12-10-15)23(32)17-5-2-3-6-18(17)25(33)29-24-20(26)14-31(30-24)13-19-21(27)7-4-8-22(19)28/h2-12,14H,13H2,1H3,(H,29,30,33).
What are the key properties of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide?
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide has a molecular weight of 526.79 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylbenzoyl)benzamide is sourced from PubChem (CID 19287374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).