N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C22H29F3IN5 — CID 111741616

IUPACN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CC1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C22H28F3N5.HI/c1-3-26-20(30-10-7-16(14-30)17-12-28-29(2)13-17)27-15-21(8-9-21)18-5-4-6-19(11-18)22(23,24)25;/h4-6,11-13,16H,3,7-10,14-15H2,1-2H3,(H,26,27);1H
InChIKeyZCMCMJUWTJUJSM-UHFFFAOYSA-N
MW547.41 g/mol
LogP4.54
Rot. Bonds5

About N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111741616) has the molecular formula C22H29F3IN5 and a molecular weight of 547.41 g/mol. Its IUPAC name is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111741616
Molecular FormulaC22H29F3IN5
Molecular Weight547.41 g/mol
Exact Mass547.14
IUPAC NameN-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CC1)N1CCC(c2cnn(C)c2)C1.I
InChIInChI=1S/C22H28F3N5.HI/c1-3-26-20(30-10-7-16(14-30)17-12-28-29(2)13-17)27-15-21(8-9-21)18-5-4-6-19(11-18)22(23,24)25;/h4-6,11-13,16H,3,7-10,14-15H2,1-2H3,(H,26,27);1H
InChIKeyZCMCMJUWTJUJSM-UHFFFAOYSA-N
XLogP4.54
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111741616) is N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CC1)N1CCC(c2cnn(C)c2)C1.I.
What is the InChIKey of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZCMCMJUWTJUJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5.HI/c1-3-26-20(30-10-7-16(14-30)17-12-28-29(2)13-17)27-15-21(8-9-21)18-5-4-6-19(11-18)22(23,24)25;/h4-6,11-13,16H,3,7-10,14-15H2,1-2H3,(H,26,27);1H.
What are the key properties of N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 547.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111741616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).