N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

C30H29N5O2 — CID 56515589

IUPACN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29N5O2/c31-19-10-20-35(27-15-8-3-9-16-27)29(37)18-17-28(36)32-21-26-23-34(22-24-11-4-1-5-12-24)33-30(26)25-13-6-2-7-14-25/h1-9,11-16,23H,10,17-18,20-22H2,(H,32,36)
InChIKeyQTBDYGKWHVCXSM-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.94
Rot. Bonds11

About N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (PubChem CID 56515589) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
PubChem CID56515589
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29N5O2/c31-19-10-20-35(27-15-8-3-9-16-27)29(37)18-17-28(36)32-21-26-23-34(22-24-11-4-1-5-12-24)33-30(26)25-13-6-2-7-14-25/h1-9,11-16,23H,10,17-18,20-22H2,(H,32,36)
InChIKeyQTBDYGKWHVCXSM-UHFFFAOYSA-N
XLogP4.94
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2-cyanoethyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-phenylbutanediamide
CID 56506344
N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56553640
3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide
CID 24610653
(3R)-3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide
CID 25470117
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxoazepan-1-yl)acetamide
CID 30767142
(2R)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-methoxypropanamide
CID 51966415
N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 17454174
N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
CID 56506481
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 78862908
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56512779

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (CID 56515589) is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.
What is the SMILES notation for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The canonical SMILES for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The InChIKey is QTBDYGKWHVCXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c31-19-10-20-35(27-15-8-3-9-16-27)29(37)18-17-28(36)32-21-26-23-34(22-24-11-4-1-5-12-24)33-30(26)25-13-6-2-7-14-25/h1-9,11-16,23H,10,17-18,20-22H2,(H,32,36).
What are the key properties of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide has a molecular weight of 491.60 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is sourced from PubChem (CID 56515589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).