N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

C21H29F2IN6 — CID 109451406

IUPACN-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccn(C2CCCC2)n1)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C21H28F2N6.HI/c1-24-21(25-15-17-8-9-29(26-17)18-4-2-3-5-18)28-12-10-27(11-13-28)20-14-16(22)6-7-19(20)23;/h6-9,14,18H,2-5,10-13,15H2,1H3,(H,24,25);1H
InChIKeyOQCWLHAHIJRBTR-UHFFFAOYSA-N
MW530.41 g/mol
LogP3.79
Rot. Bonds4

About N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 109451406) has the molecular formula C21H29F2IN6 and a molecular weight of 530.41 g/mol. Its IUPAC name is N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
PubChem CID109451406
Molecular FormulaC21H29F2IN6
Molecular Weight530.41 g/mol
Exact Mass530.15
IUPAC NameN-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccn(C2CCCC2)n1)N1CCN(c2cc(F)ccc2F)CC1.I
InChIInChI=1S/C21H28F2N6.HI/c1-24-21(25-15-17-8-9-29(26-17)18-4-2-3-5-18)28-12-10-27(11-13-28)20-14-16(22)6-7-19(20)23;/h6-9,14,18H,2-5,10-13,15H2,1H3,(H,24,25);1H
InChIKeyOQCWLHAHIJRBTR-UHFFFAOYSA-N
XLogP3.79
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 53.79
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-difluorophenyl)-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450474
4-(2,5-difluorophenyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450586
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451118
4-(2,5-difluorophenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109451022
4-(2,5-difluorophenyl)-N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451416
4-(2,5-difluorophenyl)-N'-methyl-N-prop-2-ynylpiperazine-1-carboximidamide
CID 109450655
4-(2,5-difluorophenyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 109450805
4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451577
4-(2,5-difluorophenyl)-N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 109451417
N-[(1-cyclopentylpyrazol-3-yl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435840
4-(2,5-difluorophenyl)-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451190
tert-butyl 2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetate
CID 109450581

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 109451406) is N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccn(C2CCCC2)n1)N1CCN(c2cc(F)ccc2F)CC1.I.
What is the InChIKey of N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is OQCWLHAHIJRBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6.HI/c1-24-21(25-15-17-8-9-29(26-17)18-4-2-3-5-18)28-12-10-27(11-13-28)20-14-16(22)6-7-19(20)23;/h6-9,14,18H,2-5,10-13,15H2,1H3,(H,24,25);1H.
What are the key properties of N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide?
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 530.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).