N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C21H28F4N6 — CID 109379088

IUPACN-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccn(-c2ccc(F)cc2)n1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H28F4N6/c1-3-26-20(30-14-12-29(13-15-30)16(2)21(23,24)25)27-10-8-18-9-11-31(28-18)19-6-4-17(22)5-7-19/h4-7,9,11,16H,3,8,10,12-15H2,1-2H3,(H,26,27)
InChIKeySRGRLYWKAWNXJF-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.09
Rot. Bonds6

About N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379088) has the molecular formula C21H28F4N6 and a molecular weight of 440.49 g/mol. Its IUPAC name is N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379088
Molecular FormulaC21H28F4N6
Molecular Weight440.49 g/mol
Exact Mass440.23
IUPAC NameN-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1ccn(-c2ccc(F)cc2)n1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C21H28F4N6/c1-3-26-20(30-14-12-29(13-15-30)16(2)21(23,24)25)27-10-8-18-9-11-31(28-18)19-6-4-17(22)5-7-19/h4-7,9,11,16H,3,8,10,12-15H2,1-2H3,(H,26,27)
InChIKeySRGRLYWKAWNXJF-UHFFFAOYSA-N
XLogP3.09
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.09
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-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376859
1,3-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine
CID 86777915
1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-propan-2-ylguanidine
CID 111510388
N-ethyl-N'-(2-pyridin-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376386
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378337
1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136924564
N-ethyl-N'-(3-methylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377293
N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377208
N-ethyl-N'-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377215
1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
CID 111821251
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377233
N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379120

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379088) is N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCc1ccn(-c2ccc(F)cc2)n1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is SRGRLYWKAWNXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F4N6/c1-3-26-20(30-14-12-29(13-15-30)16(2)21(23,24)25)27-10-8-18-9-11-31(28-18)19-6-4-17(22)5-7-19/h4-7,9,11,16H,3,8,10,12-15H2,1-2H3,(H,26,27).
What are the key properties of N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 440.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).