N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide

C21H29N7O — CID 22235768

IUPACN-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide
SMILESCC(C)CC(Nc1[nH]ncc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIInChI=1S/C21H29N7O/c1-15(2)13-19(21(29)24-8-7-22)26-20-18(14-25-27-20)16-3-5-17(6-4-16)28-11-9-23-10-12-28/h3-6,14-15,19,23H,8-13H2,1-2H3,(H,24,29)(H2,25,26,27)
InChIKeyKMLLEFVJPYJUIJ-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.95
Rot. Bonds8

About N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide

N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide (PubChem CID 22235768) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide
PubChem CID22235768
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC NameN-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide
SMILESCC(C)CC(Nc1[nH]ncc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIInChI=1S/C21H29N7O/c1-15(2)13-19(21(29)24-8-7-22)26-20-18(14-25-27-20)16-3-5-17(6-4-16)28-11-9-23-10-12-28/h3-6,14-15,19,23H,8-13H2,1-2H3,(H,24,29)(H2,25,26,27)
InChIKeyKMLLEFVJPYJUIJ-UHFFFAOYSA-N
XLogP1.95
TPSA108.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide
CID 22235795
N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide
CID 22235772
(2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide
CID 86594566
(2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide
CID 87715825
N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
CID 10223921
(2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide
CID 87715416
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethoxy]pentanamide
CID 10028453
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715780
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 87953375
N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide
CID 22972551
4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid
CID 70093201

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide (CID 22235768) is N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide is CC(C)CC(Nc1[nH]ncc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide?
The InChIKey is KMLLEFVJPYJUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-15(2)13-19(21(29)24-8-7-22)26-20-18(14-25-27-20)16-3-5-17(6-4-16)28-11-9-23-10-12-28/h3-6,14-15,19,23H,8-13H2,1-2H3,(H,24,29)(H2,25,26,27).
What are the key properties of N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide?
N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide has a molecular weight of 395.51 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide is sourced from PubChem (CID 22235768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).