3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C19H22F3N5 — CID 111981979

IUPAC3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C19H22F3N5/c1-4-23-18(26(2)13-16-12-25-27(3)14-16)24-10-6-8-15-7-5-9-17(11-15)19(20,21)22/h5,7,9,11-12,14H,4,10,13H2,1-3H3,(H,23,24)
InChIKeyDMTHOTDFMJSXNP-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.89
Rot. Bonds4

About 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111981979) has the molecular formula C19H22F3N5 and a molecular weight of 377.41 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID111981979
Molecular FormulaC19H22F3N5
Molecular Weight377.41 g/mol
Exact Mass377.18
IUPAC Name3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C19H22F3N5/c1-4-23-18(26(2)13-16-12-25-27(3)14-16)24-10-6-8-15-7-5-9-17(11-15)19(20,21)22/h5,7,9,11-12,14H,4,10,13H2,1-3H3,(H,23,24)
InChIKeyDMTHOTDFMJSXNP-UHFFFAOYSA-N
XLogP2.89
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.89
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboximidamide
CID 111996003
2-[(3-cyanophenyl)methyl]-3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111367311
4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide
CID 111547072
3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111367284
3-(3-aminoprop-1-ynyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61439785
3-ethyl-2-[(1-hydroxycyclopentyl)methyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119133157
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 31843271
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289906
2-[3-[[[ethylamino-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984812
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111980740
3-ethyl-1-methyl-2-prop-2-ynyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300216
1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111800423

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111981979) is 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is CCN/C(=N\CC#Cc1cccc(C(F)(F)F)c1)N(C)Cc1cnn(C)c1.
What is the InChIKey of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is DMTHOTDFMJSXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5/c1-4-23-18(26(2)13-16-12-25-27(3)14-16)24-10-6-8-15-7-5-9-17(11-15)19(20,21)22/h5,7,9,11-12,14H,4,10,13H2,1-3H3,(H,23,24).
What are the key properties of 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 377.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111981979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).