3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide

C23H32N6O — CID 46412900

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H32N6O/c1-19-22(20(2)29(26-19)13-6-11-24)9-10-23(30)25-12-14-27-15-17-28(18-16-27)21-7-4-3-5-8-21/h3-5,7-8H,6,9-10,12-18H2,1-2H3,(H,25,30)
InChIKeyRAWGEENIRHTKOH-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.28
Rot. Bonds9

About 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide (PubChem CID 46412900) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
PubChem CID46412900
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H32N6O/c1-19-22(20(2)29(26-19)13-6-11-24)9-10-23(30)25-12-14-27-15-17-28(18-16-27)21-7-4-3-5-8-21/h3-5,7-8H,6,9-10,12-18H2,1-2H3,(H,25,30)
InChIKeyRAWGEENIRHTKOH-UHFFFAOYSA-N
XLogP2.28
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 99188694
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide
CID 46634740
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 38621763
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide
CID 43053323
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406205
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 39301978
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-ethoxyphenyl)methyl]propanamide
CID 60566048
N-[2-(4-chlorophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31533399
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406330
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 46456760
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 71689005
3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile
CID 46556007

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide (CID 46412900) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)NCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide?
The InChIKey is RAWGEENIRHTKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-19-22(20(2)29(26-19)13-6-11-24)9-10-23(30)25-12-14-27-15-17-28(18-16-27)21-7-4-3-5-8-21/h3-5,7-8H,6,9-10,12-18H2,1-2H3,(H,25,30).
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide has a molecular weight of 408.55 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide is sourced from PubChem (CID 46412900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).