N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide

C20H18BrN3O2 — CID 56565943

IUPACN-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)c1Br
InChIInChI=1S/C20H18BrN3O2/c1-12(2)17-16(21)18(24-23-17)20(26)22-15-10-6-9-14(11-15)19(25)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,22,26)(H,23,24)
InChIKeySPCXTIOCXWBEEE-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.78
Rot. Bonds5

About N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide

N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56565943) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56565943
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC NameN-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)c1Br
InChIInChI=1S/C20H18BrN3O2/c1-12(2)17-16(21)18(24-23-17)20(26)22-15-10-6-9-14(11-15)19(25)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,22,26)(H,23,24)
InChIKeySPCXTIOCXWBEEE-UHFFFAOYSA-N
XLogP4.78
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(4-chloro-3-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56583156
4-bromo-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563195
N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide
CID 55884946
4-bromo-5-propan-2-yl-N-[4-(thiophene-2-carbonylamino)phenyl]-1H-pyrazole-3-carboxamide
CID 56564996
4-bromo-N-[4-(diethylamino)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560029
4-bromo-N-(2-phenoxyphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56559943
4-bromo-N-[3-[(3-hydroxybenzoyl)amino]propyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564965
4-bromo-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563265
4-bromo-N-(4-phenylbutan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560954
4,5-dibromo-N-(3-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 19508436
4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565762
4-bromo-5-propan-2-yl-N-(2,2,2-trifluoro-1-phenylethyl)-1H-pyrazole-3-carboxamide
CID 56583007

Frequently Asked Questions

What is the IUPAC name of N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56565943) is N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)c1Br.
What is the InChIKey of N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is SPCXTIOCXWBEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-12(2)17-16(21)18(24-23-17)20(26)22-15-10-6-9-14(11-15)19(25)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,22,26)(H,23,24).
What are the key properties of N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide?
N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 412.29 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56565943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).