N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C16H27F3N6 — CID 109377065

IUPACN'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)Cn1cccn1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H27F3N6/c1-13(12-25-6-4-5-22-25)11-21-15(20-3)24-9-7-23(8-10-24)14(2)16(17,18)19/h4-6,13-14H,7-12H2,1-3H3,(H,20,21)
InChIKeyJCLXOAQYUHYRBG-UHFFFAOYSA-N
MW360.43 g/mol
LogP1.66
Rot. Bonds5

About N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377065) has the molecular formula C16H27F3N6 and a molecular weight of 360.43 g/mol. Its IUPAC name is N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377065
Molecular FormulaC16H27F3N6
Molecular Weight360.43 g/mol
Exact Mass360.22
IUPAC NameN'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(C)Cn1cccn1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H27F3N6/c1-13(12-25-6-4-5-22-25)11-21-15(20-3)24-9-7-23(8-10-24)14(2)16(17,18)19/h4-6,13-14H,7-12H2,1-3H3,(H,20,21)
InChIKeyJCLXOAQYUHYRBG-UHFFFAOYSA-N
XLogP1.66
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-(2-methyl-3-piperidin-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378933
methyl 1-[N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254894
N-(2-methoxy-3,3-dimethylbutyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376992
N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378552
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420935
N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379228
N'-methyl-N-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377596
N-[2-[ethyl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379330
N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448801
N-[2-(2-methoxyphenoxy)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377039
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420934
N-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379227

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377065) is N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCC(C)Cn1cccn1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is JCLXOAQYUHYRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N6/c1-13(12-25-6-4-5-22-25)11-21-15(20-3)24-9-7-23(8-10-24)14(2)16(17,18)19/h4-6,13-14H,7-12H2,1-3H3,(H,20,21).
What are the key properties of N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 360.43 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).