N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C19H26FN5 — CID 111742797

IUPACN-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H26FN5/c1-4-21-19(22-10-15-6-5-14(2)18(20)9-15)25-8-7-16(13-25)17-11-23-24(3)12-17/h5-6,9,11-12,16H,4,7-8,10,13H2,1-3H3,(H,21,22)
InChIKeyPPRDHSASQGWORZ-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.82
Rot. Bonds4

About N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111742797) has the molecular formula C19H26FN5 and a molecular weight of 343.45 g/mol. Its IUPAC name is N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111742797
Molecular FormulaC19H26FN5
Molecular Weight343.45 g/mol
Exact Mass343.22
IUPAC NameN-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C19H26FN5/c1-4-21-19(22-10-15-6-5-14(2)18(20)9-15)25-8-7-16(13-25)17-11-23-24(3)12-17/h5-6,9,11-12,16H,4,7-8,10,13H2,1-3H3,(H,21,22)
InChIKeyPPRDHSASQGWORZ-UHFFFAOYSA-N
XLogP2.82
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.82
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'}

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Related Compounds

N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741710
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742806
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742482
N'-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743141
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742518
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111742161
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742809
N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742514
N-ethyl-N'-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740812
3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111740827
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111741678
N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742534

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111742797) is N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(C)c(F)c1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is PPRDHSASQGWORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5/c1-4-21-19(22-10-15-6-5-14(2)18(20)9-15)25-8-7-16(13-25)17-11-23-24(3)12-17/h5-6,9,11-12,16H,4,7-8,10,13H2,1-3H3,(H,21,22).
What are the key properties of N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 343.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).