N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide

C26H29N5O2 — CID 56577930

IUPACN'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide
SMILESCN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)CCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C26H29N5O2/c1-30(18-8-12-22-20-24(29-28-22)21-10-4-2-5-11-21)25(32)15-16-26(33)31(19-9-17-27)23-13-6-3-7-14-23/h2-7,10-11,13-14,20H,8-9,12,15-16,18-19H2,1H3,(H,28,29)
InChIKeyYRIJQQZCAIAGNE-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.19
Rot. Bonds11

About N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide

N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide (PubChem CID 56577930) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide
PubChem CID56577930
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC NameN'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide
SMILESCN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)CCC(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C26H29N5O2/c1-30(18-8-12-22-20-24(29-28-22)21-10-4-2-5-11-21)25(32)15-16-26(33)31(19-9-17-27)23-13-6-3-7-14-23/h2-7,10-11,13-14,20H,8-9,12,15-16,18-19H2,1H3,(H,28,29)
InChIKeyYRIJQQZCAIAGNE-UHFFFAOYSA-N
XLogP4.19
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide;hydrochloride
CID 119296616
2,2-dimethyl-N-[3-[methyl-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]amino]-3-oxopropyl]propanamide
CID 55970028
N-methyl-2-(2-oxo-1-pyridinyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
CID 55814944
3-(2-methoxyphenyl)-N-methyl-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]propanamide
CID 55960147
2-(2-ethoxyphenoxy)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
CID 55970403
N'-(2-cyanoethyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-N'-phenylbutanediamide
CID 56577605
N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
CID 55813861
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]acetamide
CID 56571325
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-methylphenyl)propanamide
CID 55766895
2-amino-N-methyl-2-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]propanamide;hydrochloride
CID 120589459
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(2-oxo-1-pyridinyl)propanamide
CID 87020189
(2S)-2-amino-N,3,3-trimethyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanamide;hydrochloride
CID 119736665

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide (CID 56577930) is N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide is CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)CCC(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide?
The InChIKey is YRIJQQZCAIAGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-30(18-8-12-22-20-24(29-28-22)21-10-4-2-5-11-21)25(32)15-16-26(33)31(19-9-17-27)23-13-6-3-7-14-23/h2-7,10-11,13-14,20H,8-9,12,15-16,18-19H2,1H3,(H,28,29).
What are the key properties of N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide?
N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide has a molecular weight of 443.55 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-methyl-N'-phenyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]butanediamide is sourced from PubChem (CID 56577930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).