N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide

C19H30F3N7O — CID 109433139

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H30F3N7O/c1-23-18(24-6-3-15-4-7-27(8-5-15)14-19(20,21)22)28-9-10-29(17(30)13-28)16-11-25-26(2)12-16/h11-12,15H,3-10,13-14H2,1-2H3,(H,23,24)
InChIKeyHEXNFBMJCPXHQJ-UHFFFAOYSA-N
MW429.49 g/mol
LogP1.31
Rot. Bonds5

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide (PubChem CID 109433139) has the molecular formula C19H30F3N7O and a molecular weight of 429.49 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide
PubChem CID109433139
Molecular FormulaC19H30F3N7O
Molecular Weight429.49 g/mol
Exact Mass429.25
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C19H30F3N7O/c1-23-18(24-6-3-15-4-7-27(8-5-15)14-19(20,21)22)28-9-10-29(17(30)13-28)16-11-25-26(2)12-16/h11-12,15H,3-10,13-14H2,1-2H3,(H,23,24)
InChIKeyHEXNFBMJCPXHQJ-UHFFFAOYSA-N
XLogP1.31
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboximidamide
CID 109432823
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436029
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N'-methyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432565
N-(2-ethylsulfonylethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432725
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436461
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109435417
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436398
N-cyclopentyl-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide
CID 109432847

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide (CID 109433139) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide is C/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide?
The InChIKey is HEXNFBMJCPXHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N7O/c1-23-18(24-6-3-15-4-7-27(8-5-15)14-19(20,21)22)28-9-10-29(17(30)13-28)16-11-25-26(2)12-16/h11-12,15H,3-10,13-14H2,1-2H3,(H,23,24).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide has a molecular weight of 429.49 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109433139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).