1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine

C21H30F3N5O2 — CID 111277921

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
SMILESCCN/C(=N\CC(O)COc1ccc(C(F)(F)F)cc1)NCCCn1nc(C)cc1C
InChIInChI=1S/C21H30F3N5O2/c1-4-25-20(26-10-5-11-29-16(3)12-15(2)28-29)27-13-18(30)14-31-19-8-6-17(7-9-19)21(22,23)24/h6-9,12,18,30H,4-5,10-11,13-14H2,1-3H3,(H2,25,26,27)
InChIKeyKIPDTLXVSQLWQD-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.90
Rot. Bonds10

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine (PubChem CID 111277921) has the molecular formula C21H30F3N5O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
PubChem CID111277921
Molecular FormulaC21H30F3N5O2
Molecular Weight441.50 g/mol
Exact Mass441.24
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
SMILESCCN/C(=N\CC(O)COc1ccc(C(F)(F)F)cc1)NCCCn1nc(C)cc1C
InChIInChI=1S/C21H30F3N5O2/c1-4-25-20(26-10-5-11-29-16(3)12-15(2)28-29)27-13-18(30)14-31-19-8-6-17(7-9-19)21(22,23)24/h6-9,12,18,30H,4-5,10-11,13-14H2,1-3H3,(H2,25,26,27)
InChIKeyKIPDTLXVSQLWQD-UHFFFAOYSA-N
XLogP2.90
TPSA83.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine (CID 111277921) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine is CCN/C(=N\CC(O)COc1ccc(C(F)(F)F)cc1)NCCCn1nc(C)cc1C.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine?
The InChIKey is KIPDTLXVSQLWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O2/c1-4-25-20(26-10-5-11-29-16(3)12-15(2)28-29)27-13-18(30)14-31-19-8-6-17(7-9-19)21(22,23)24/h6-9,12,18,30H,4-5,10-11,13-14H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine has a molecular weight of 441.50 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine is sourced from PubChem (CID 111277921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).