N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide

C21H25F3N6O — CID 109435943

IUPACN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(c2cccc(C(F)(F)F)c2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H25F3N6O/c1-25-19(29-8-9-30(18(31)13-29)17-11-27-28(2)12-17)26-14-20(6-7-20)15-4-3-5-16(10-15)21(22,23)24/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,25,26)
InChIKeyFSJJUQXVYZJLKT-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.39
Rot. Bonds4

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide (PubChem CID 109435943) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide
PubChem CID109435943
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC NameN'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1(c2cccc(C(F)(F)F)c2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H25F3N6O/c1-25-19(29-8-9-30(18(31)13-29)17-11-27-28(2)12-17)26-14-20(6-7-20)15-4-3-5-16(10-15)21(22,23)24/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,25,26)
InChIKeyFSJJUQXVYZJLKT-UHFFFAOYSA-N
XLogP2.39
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.39
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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide (CID 109435943) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide is C/N=C(\NCC1(c2cccc(C(F)(F)F)c2)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide?
The InChIKey is FSJJUQXVYZJLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-25-19(29-8-9-30(18(31)13-29)17-11-27-28(2)12-17)26-14-20(6-7-20)15-4-3-5-16(10-15)21(22,23)24/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,25,26).
What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide?
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide has a molecular weight of 434.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109435943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).