1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine

C18H22F3N3O — CID 56601346

IUPAC1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)c(F)cc2F)n(CC2CCCC2)n1
InChIInChI=1S/C18H22F3N3O/c1-22-9-14-7-18(24(23-14)10-12-4-2-3-5-12)25-11-13-6-16(20)17(21)8-15(13)19/h6-8,12,22H,2-5,9-11H2,1H3
InChIKeyUJZXLYLMRLPGCG-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.79
Rot. Bonds7

About 1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine

1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine (PubChem CID 56601346) has the molecular formula C18H22F3N3O and a molecular weight of 353.39 g/mol. Its IUPAC name is 1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
PubChem CID56601346
Molecular FormulaC18H22F3N3O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(OCc2cc(F)c(F)cc2F)n(CC2CCCC2)n1
InChIInChI=1S/C18H22F3N3O/c1-22-9-14-7-18(24(23-14)10-12-4-2-3-5-12)25-11-13-6-16(20)17(21)8-15(13)19/h6-8,12,22H,2-5,9-11H2,1H3
InChIKeyUJZXLYLMRLPGCG-UHFFFAOYSA-N
XLogP3.79
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine (CID 56601346) is 1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(OCc2cc(F)c(F)cc2F)n(CC2CCCC2)n1.
What is the InChIKey of 1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is UJZXLYLMRLPGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O/c1-22-9-14-7-18(24(23-14)10-12-4-2-3-5-12)25-11-13-6-16(20)17(21)8-15(13)19/h6-8,12,22H,2-5,9-11H2,1H3.
What are the key properties of 1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine?
1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 353.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopentylmethyl)-5-[(2,4,5-trifluorophenyl)methoxy]pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 56601346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).