4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide

C21H31ClN6 — CID 111186613

IUPAC4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H31ClN6/c1-5-23-21(24-10-9-20-16(2)25-26(4)17(20)3)28-13-11-27(12-14-28)19-8-6-7-18(22)15-19/h6-8,15H,5,9-14H2,1-4H3,(H,23,24)
InChIKeyYEBRRWLQCIUVPX-UHFFFAOYSA-N
MW402.97 g/mol
LogP3.02
Rot. Bonds5

About 4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide

4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 111186613) has the molecular formula C21H31ClN6 and a molecular weight of 402.97 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
PubChem CID111186613
Molecular FormulaC21H31ClN6
Molecular Weight402.97 g/mol
Exact Mass402.23
IUPAC Name4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1c(C)nn(C)c1C)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H31ClN6/c1-5-23-21(24-10-9-20-16(2)25-26(4)17(20)3)28-13-11-27(12-14-28)19-8-6-7-18(22)15-19/h6-8,15H,5,9-14H2,1-4H3,(H,23,24)
InChIKeyYEBRRWLQCIUVPX-UHFFFAOYSA-N
XLogP3.02
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 53.02
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-4-[3-(trifluoromethyl)phenyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111233989
N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111242405
4-(3-chlorophenyl)-N-ethyl-N'-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 111186955
4-(3-chlorophenyl)-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111186488
N-ethyl-4-methyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperidine-1-carboximidamide
CID 111210419
4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111186948
4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111186811
4-(3-chlorophenyl)-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186614
N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111218442
N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide
CID 111186611
2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111186907
4-(3-chlorophenyl)-N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186472

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide (CID 111186613) is 4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide is CCN/C(=N\CCc1c(C)nn(C)c1C)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is YEBRRWLQCIUVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN6/c1-5-23-21(24-10-9-20-16(2)25-26(4)17(20)3)28-13-11-27(12-14-28)19-8-6-7-18(22)15-19/h6-8,15H,5,9-14H2,1-4H3,(H,23,24).
What are the key properties of 4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide?
4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 402.97 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111186613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).