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

C19H25F3N6 — CID 109377061

IUPACN'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cnn(-c2ccccc2)c1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H25F3N6/c1-15(19(20,21)22)26-8-10-27(11-9-26)18(23-2)24-12-16-13-25-28(14-16)17-6-4-3-5-7-17/h3-7,13-15H,8-12H2,1-2H3,(H,23,24)
InChIKeyKYPRDYQXSXZSOP-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.52
Rot. Bonds4

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

N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109377061) has the molecular formula C19H25F3N6 and a molecular weight of 394.45 g/mol. Its IUPAC name is N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109377061
Molecular FormulaC19H25F3N6
Molecular Weight394.45 g/mol
Exact Mass394.21
IUPAC NameN'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cnn(-c2ccccc2)c1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H25F3N6/c1-15(19(20,21)22)26-8-10-27(11-9-26)18(23-2)24-12-16-13-25-28(14-16)17-6-4-3-5-7-17/h3-7,13-15H,8-12H2,1-2H3,(H,23,24)
InChIKeyKYPRDYQXSXZSOP-UHFFFAOYSA-N
XLogP2.52
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.52
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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378964
N'-methyl-N-[(3-methylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376581
4-ethoxy-N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959758
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
N'-methyl-N-(thiophen-3-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377639
N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444164
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111931142
N-[(2-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378656
N'-methyl-4-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110962058
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378651
N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378308
N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378552

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109377061) is N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCc1cnn(-c2ccccc2)c1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is KYPRDYQXSXZSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6/c1-15(19(20,21)22)26-8-10-27(11-9-26)18(23-2)24-12-16-13-25-28(14-16)17-6-4-3-5-7-17/h3-7,13-15H,8-12H2,1-2H3,(H,23,24).
What are the key properties of N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 394.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109377061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).