5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine

C18H16F3N3O — CID 171807085

IUPAC5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine
SMILESCC(OCc1ccccc1)c1[nH]nc(N)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H16F3N3O/c1-10(25-9-11-5-3-2-4-6-11)17-15(18(22)24-23-17)12-7-13(19)16(21)14(20)8-12/h2-8,10H,9H2,1H3,(H3,22,23,24)
InChIKeyTWKDSGCEYLNFHK-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.35
Rot. Bonds5

About 5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine

5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine (PubChem CID 171807085) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine
PubChem CID171807085
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine
SMILESCC(OCc1ccccc1)c1[nH]nc(N)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H16F3N3O/c1-10(25-9-11-5-3-2-4-6-11)17-15(18(22)24-23-17)12-7-13(19)16(21)14(20)8-12/h2-8,10H,9H2,1H3,(H3,22,23,24)
InChIKeyTWKDSGCEYLNFHK-UHFFFAOYSA-N
XLogP4.35
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine (CID 171807085) is 5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine is CC(OCc1ccccc1)c1[nH]nc(N)c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine?
The InChIKey is TWKDSGCEYLNFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-10(25-9-11-5-3-2-4-6-11)17-15(18(22)24-23-17)12-7-13(19)16(21)14(20)8-12/h2-8,10H,9H2,1H3,(H3,22,23,24).
What are the key properties of 5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine?
5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine has a molecular weight of 347.34 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylmethoxyethyl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 171807085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).