N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide

C20H17BrN4O — CID 55864684

IUPACN-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(CC#N)Cc2ccccc2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN4O/c1-15-19(13-23-25(15)18-9-7-17(21)8-10-18)20(26)24(12-11-22)14-16-5-3-2-4-6-16/h2-10,13H,12,14H2,1H3
InChIKeyRXSWJIDUFMGNGG-UHFFFAOYSA-N
MW409.29 g/mol
LogP4.11
Rot. Bonds5

About N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide

N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide (PubChem CID 55864684) has the molecular formula C20H17BrN4O and a molecular weight of 409.29 g/mol. Its IUPAC name is N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide
PubChem CID55864684
Molecular FormulaC20H17BrN4O
Molecular Weight409.29 g/mol
Exact Mass408.06
IUPAC NameN-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(CC#N)Cc2ccccc2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN4O/c1-15-19(13-23-25(15)18-9-7-17(21)8-10-18)20(26)24(12-11-22)14-16-5-3-2-4-6-16/h2-10,13H,12,14H2,1H3
InChIKeyRXSWJIDUFMGNGG-UHFFFAOYSA-N
XLogP4.11
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid
CID 119206292
N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide
CID 103908093
N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide
CID 62001035
1-(4-bromophenyl)-N-butyl-N-(2-hydroxyethyl)-5-methylpyrazole-4-carboxamide
CID 78855646
1-(4-bromophenyl)-5-methyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 32693366
1-(4-bromophenyl)-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-5-methylpyrazole-4-carboxamide
CID 60572248
1-(4-bromophenyl)-N-[(4-ethoxyphenyl)methyl]-N,5-dimethylpyrazole-4-carboxamide
CID 32655349
N-(3-amino-2,2-dimethylpropyl)-1-(4-bromophenyl)-N,5-dimethylpyrazole-4-carboxamide
CID 119654418
1-(4-bromophenyl)-N-[4-(cyanomethyl)phenyl]-5-methylpyrazole-4-carboxamide
CID 33325210
N-(1-benzylpyrazol-4-yl)-1-(4-bromophenyl)-5-methylpyrazole-4-carboxamide
CID 55947460
N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide
CID 61041488
ethyl 1-[4-[benzyl(methyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31972366

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide (CID 55864684) is N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)N(CC#N)Cc2ccccc2)cnn1-c1ccc(Br)cc1.
What is the InChIKey of N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is RXSWJIDUFMGNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O/c1-15-19(13-23-25(15)18-9-7-17(21)8-10-18)20(26)24(12-11-22)14-16-5-3-2-4-6-16/h2-10,13H,12,14H2,1H3.
What are the key properties of N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide?
N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 409.29 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-bromophenyl)-N-(cyanomethyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55864684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).