N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide

C18H13BrN4O — CID 19404043

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)c1
InChIInChI=1S/C18H13BrN4O/c19-16-6-4-13(5-7-16)11-23-12-17(10-21-23)22-18(24)15-3-1-2-14(8-15)9-20/h1-8,10,12H,11H2,(H,22,24)
InChIKeyWCZNNHMGWSCZPL-UHFFFAOYSA-N
MW381.23 g/mol
LogP3.82
Rot. Bonds4

About N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide (PubChem CID 19404043) has the molecular formula C18H13BrN4O and a molecular weight of 381.23 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide
PubChem CID19404043
Molecular FormulaC18H13BrN4O
Molecular Weight381.23 g/mol
Exact Mass380.03
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)c1
InChIInChI=1S/C18H13BrN4O/c19-16-6-4-13(5-7-16)11-23-12-17(10-21-23)22-18(24)15-3-1-2-14(8-15)9-20/h1-8,10,12H,11H2,(H,22,24)
InChIKeyWCZNNHMGWSCZPL-UHFFFAOYSA-N
XLogP3.82
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19411687
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-cyanobenzamide
CID 35277892
3-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]benzamide
CID 19403863
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19403842
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19403856
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19403933
1-benzyl-N-(3-cyanophenyl)pyrazole-4-carboxamide
CID 26245593
3-[(4-bromophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338210
4-cyano-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 39853571
3-bromo-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19336537
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19404020
N-(1-benzylpyrazol-4-yl)-5-bromo-2-iodobenzamide
CID 55983138

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide (CID 19404043) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide is N#Cc1cccc(C(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)c1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide?
The InChIKey is WCZNNHMGWSCZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O/c19-16-6-4-13(5-7-16)11-23-12-17(10-21-23)22-18(24)15-3-1-2-14(8-15)9-20/h1-8,10,12H,11H2,(H,22,24).
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide has a molecular weight of 381.23 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide is sourced from PubChem (CID 19404043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).