N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C21H29F3N6 — CID 109378964

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H29F3N6/c1-15-19(16(2)30(27-15)18-8-6-5-7-9-18)14-26-20(25-4)29-12-10-28(11-13-29)17(3)21(22,23)24/h5-9,17H,10-14H2,1-4H3,(H,25,26)
InChIKeyOLZGGGHHZVYJKA-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.13
Rot. Bonds4

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378964) has the molecular formula C21H29F3N6 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378964
Molecular FormulaC21H29F3N6
Molecular Weight422.50 g/mol
Exact Mass422.24
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H29F3N6/c1-15-19(16(2)30(27-15)18-8-6-5-7-9-18)14-26-20(25-4)29-12-10-28(11-13-29)17(3)21(22,23)24/h5-9,17H,10-14H2,1-4H3,(H,25,26)
InChIKeyOLZGGGHHZVYJKA-UHFFFAOYSA-N
XLogP3.13
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.13
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-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378636
ethyl 4-[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164650
N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377061
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221044
N'-methyl-4-(1,1,1-trifluoropropan-2-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109376640
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949677
N'-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376581
N-[(2-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378656
N'-methyl-N-[(2-phenylcyclopropyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378912
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 87000312
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376586
N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377526

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378964) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCc1c(C)nn(-c2ccccc2)c1C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is OLZGGGHHZVYJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6/c1-15-19(16(2)30(27-15)18-8-6-5-7-9-18)14-26-20(25-4)29-12-10-28(11-13-29)17(3)21(22,23)24/h5-9,17H,10-14H2,1-4H3,(H,25,26).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 422.50 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109378964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).