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

C21H29F3N6 — CID 109376865

IUPACN'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H29F3N6/c1-3-25-20(29-11-9-28(10-12-29)17(2)21(22,23)24)26-13-19-14-27-30(16-19)15-18-7-5-4-6-8-18/h4-8,14,16-17H,3,9-13,15H2,1-2H3,(H,25,26)
InChIKeyYVMQBZRAIPRMIK-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.97
Rot. Bonds6

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

N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376865) has the molecular formula C21H29F3N6 and a molecular weight of 422.50 g/mol. Its IUPAC name is N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376865
Molecular FormulaC21H29F3N6
Molecular Weight422.50 g/mol
Exact Mass422.24
IUPAC NameN'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cnn(Cc2ccccc2)c1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H29F3N6/c1-3-25-20(29-11-9-28(10-12-29)17(2)21(22,23)24)26-13-19-14-27-30(16-19)15-18-7-5-4-6-8-18/h4-8,14,16-17H,3,9-13,15H2,1-2H3,(H,25,26)
InChIKeyYVMQBZRAIPRMIK-UHFFFAOYSA-N
XLogP2.97
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.97
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

3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 109378825
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379124
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379120
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144146
N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379179
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376451
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743500
4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 109376832
N-ethyl-N'-(1H-pyrazol-5-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379113
N-ethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379464
N-ethyl-N'-(1H-indol-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378824
methyl N-[4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]carbamate
CID 109377765

Frequently Asked Questions

What is the IUPAC name of N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376865) is N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\Cc1cnn(Cc2ccccc2)c1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is YVMQBZRAIPRMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6/c1-3-25-20(29-11-9-28(10-12-29)17(2)21(22,23)24)26-13-19-14-27-30(16-19)15-18-7-5-4-6-8-18/h4-8,14,16-17H,3,9-13,15H2,1-2H3,(H,25,26).
What are the key properties of N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 422.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).