N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C15H25F3N6 — CID 109377091

IUPACN'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1cnn(C)c1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H25F3N6/c1-12(15(16,17)18)23-6-8-24(9-7-23)14(19-2)20-5-4-13-10-21-22(3)11-13/h10-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyPDRNIMGPJYCZKI-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.11
Rot. Bonds4

About N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377091) has the molecular formula C15H25F3N6 and a molecular weight of 346.40 g/mol. Its IUPAC name is N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377091
Molecular FormulaC15H25F3N6
Molecular Weight346.40 g/mol
Exact Mass346.21
IUPAC NameN'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCc1cnn(C)c1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H25F3N6/c1-12(15(16,17)18)23-6-8-24(9-7-23)14(19-2)20-5-4-13-10-21-22(3)11-13/h10-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyPDRNIMGPJYCZKI-UHFFFAOYSA-N
XLogP1.11
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.11
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

2-(1-methyl-1H-pyrazol-4-yl)piperazine
CID 75480342
2-(4,4-Difluoropiperidin-1-yl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 117869884
4-methyl-2-N-[4-methyl-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
CID 131984439
4-ethyl-2-N-[1-[(3R,4R)-3-fluoro-1-propylpiperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
CID 171778631
2-(4-Fluoropiperidin-1-yl)-1-(1-methylpyrazol-4-yl)ethanamine
CID 172191190
1-[[3-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperazine
CID 174286282
1-(2,2-Difluoroethyl)-2-(1-methylpyrazol-4-yl)-4-propan-2-ylpiperazine
CID 176675578
4-Methyl-2-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)piperazine
CID 176675593
1-(2-Fluoroethyl)-2-(1-methylpyrazol-4-yl)-4-propan-2-ylpiperazine
CID 178926761
2-(1-Methylpyrazol-4-yl)-4-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine
CID 178926763
(2S)-1-(2-fluoroethyl)-2-(1-methylpyrazol-4-yl)-4-propan-2-ylpiperazine
CID 178926843
2-(1-Methylpyrazol-4-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 43362663

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377091) is N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCc1cnn(C)c1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is PDRNIMGPJYCZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N6/c1-12(15(16,17)18)23-6-8-24(9-7-23)14(19-2)20-5-4-13-10-21-22(3)11-13/h10-12H,4-9H2,1-3H3,(H,19,20).
What are the key properties of N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 346.40 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).