N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide

C21H19BrClN3O2 — CID 19451989

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19BrClN3O2/c1-3-26-12-18(22)19(24-26)13-25(2)21(28)17-7-5-4-6-16(17)20(27)14-8-10-15(23)11-9-14/h4-12H,3,13H2,1-2H3
InChIKeyIXBDFGCWGHJXDK-UHFFFAOYSA-N
MW460.76 g/mol
LogP4.82
Rot. Bonds6

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide (PubChem CID 19451989) has the molecular formula C21H19BrClN3O2 and a molecular weight of 460.76 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide
PubChem CID19451989
Molecular FormulaC21H19BrClN3O2
Molecular Weight460.76 g/mol
Exact Mass459.03
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19BrClN3O2/c1-3-26-12-18(22)19(24-26)13-25(2)21(28)17-7-5-4-6-16(17)20(27)14-8-10-15(23)11-9-14/h4-12H,3,13H2,1-2H3
InChIKeyIXBDFGCWGHJXDK-UHFFFAOYSA-N
XLogP4.82
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.76
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 19451851
3-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 4776582
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 19451982
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(4-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19451904
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 19450044
3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498314
1-benzyl-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,2,3-trimethylindole-5-carboxamide
CID 19451818
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide
CID 19277989
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
CID 19518821
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(4-chlorobenzoyl)benzamide
CID 19329951

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide (CID 19451989) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide is CCn1cc(Br)c(CN(C)C(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide?
The InChIKey is IXBDFGCWGHJXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O2/c1-3-26-12-18(22)19(24-26)13-25(2)21(28)17-7-5-4-6-16(17)20(27)14-8-10-15(23)11-9-14/h4-12H,3,13H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide has a molecular weight of 460.76 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide is sourced from PubChem (CID 19451989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).