N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide

C20H19BrN4O2 — CID 55884946

IUPACN-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NC(C)c2cccc(NC(=O)c3ccccc3)c2)c1Br
InChIInChI=1S/C20H19BrN4O2/c1-12(22-20(27)18-17(21)13(2)24-25-18)15-9-6-10-16(11-15)23-19(26)14-7-4-3-5-8-14/h3-12H,1-2H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyBHIHNPPOIQZMJD-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.22
Rot. Bonds5

About N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide

N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 55884946) has the molecular formula C20H19BrN4O2 and a molecular weight of 427.30 g/mol. Its IUPAC name is N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID55884946
Molecular FormulaC20H19BrN4O2
Molecular Weight427.30 g/mol
Exact Mass426.07
IUPAC NameN-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NC(C)c2cccc(NC(=O)c3ccccc3)c2)c1Br
InChIInChI=1S/C20H19BrN4O2/c1-12(22-20(27)18-17(21)13(2)24-25-18)15-9-6-10-16(11-15)23-19(26)14-7-4-3-5-8-14/h3-12H,1-2H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyBHIHNPPOIQZMJD-UHFFFAOYSA-N
XLogP4.22
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(3-benzamidophenyl)ethyl]-2-methyl-1H-imidazole-5-carboxamide
CID 95979650
N-[1-(3-acetamidophenyl)ethyl]benzamide
CID 46468162
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide
CID 94196966
N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565943
N-[1-(3-benzamidophenyl)ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 55837618
N-[3-[1-[(2-naphthalen-1-ylacetyl)amino]ethyl]phenyl]benzamide
CID 46464519
N-[3-[(1S)-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]ethyl]phenyl]benzamide
CID 51725330
N-[1-(3-benzamidophenyl)ethyl]pyrrolidine-1-carboxamide
CID 87003801
1-N-(3,5-dimethylphenyl)-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109054462
4-benzamido-N-(1-phenylethyl)benzamide
CID 17153199
N-[3-[(1S)-1-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]phenyl]benzamide
CID 51727122
4-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563120

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide (CID 55884946) is N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)NC(C)c2cccc(NC(=O)c3ccccc3)c2)c1Br.
What is the InChIKey of N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is BHIHNPPOIQZMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2/c1-12(22-20(27)18-17(21)13(2)24-25-18)15-9-6-10-16(11-15)23-19(26)14-7-4-3-5-8-14/h3-12H,1-2H3,(H,22,27)(H,23,26)(H,24,25).
What are the key properties of N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide?
N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 427.30 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzamidophenyl)ethyl]-4-bromo-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 55884946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).