N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide

C23H23N5O2 — CID 56553640

IUPACN-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1ccnn1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N5O2/c24-15-7-17-27(20-10-5-2-6-11-20)23(30)13-12-22(29)26-21-14-16-25-28(21)18-19-8-3-1-4-9-19/h1-6,8-11,14,16H,7,12-13,17-18H2,(H,26,29)
InChIKeyCJIWBSDVBYYJAU-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.60
Rot. Bonds9

About N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide

N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide (PubChem CID 56553640) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
PubChem CID56553640
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1ccnn1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N5O2/c24-15-7-17-27(20-10-5-2-6-11-20)23(30)13-12-22(29)26-21-14-16-25-28(21)18-19-8-3-1-4-9-19/h1-6,8-11,14,16H,7,12-13,17-18H2,(H,26,29)
InChIKeyCJIWBSDVBYYJAU-UHFFFAOYSA-N
XLogP3.60
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide
CID 56513706
N-(2-benzylpyrazol-3-yl)-3-cyclopentylpropanamide
CID 47007012
N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515823
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515589
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515980
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide
CID 56506377
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The IUPAC name of N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide (CID 56553640) is N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide.
What is the SMILES notation for N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The canonical SMILES for N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)Nc1ccnn1Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The InChIKey is CJIWBSDVBYYJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c24-15-7-17-27(20-10-5-2-6-11-20)23(30)13-12-22(29)26-21-14-16-25-28(21)18-19-8-3-1-4-9-19/h1-6,8-11,14,16H,7,12-13,17-18H2,(H,26,29).
What are the key properties of N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide has a molecular weight of 401.47 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide is sourced from PubChem (CID 56553640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).