[[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate

C17H20F3N3O2 — CID 66759992

IUPAC[[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
SMILESCCCCCn1nc(C(F)(F)F)cc1C(OC(N)=O)c1ccccc1
InChIInChI=1S/C17H20F3N3O2/c1-2-3-7-10-23-13(11-14(22-23)17(18,19)20)15(25-16(21)24)12-8-5-4-6-9-12/h4-6,8-9,11,15H,2-3,7,10H2,1H3,(H2,21,24)
InChIKeyLJCQRAYSRFRWAJ-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.28
Rot. Bonds7

About [[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate

[[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate (PubChem CID 66759992) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is [[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate.

Molecular Properties

Compound Name[[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
PubChem CID66759992
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name[[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate
SMILESCCCCCn1nc(C(F)(F)F)cc1C(OC(N)=O)c1ccccc1
InChIInChI=1S/C17H20F3N3O2/c1-2-3-7-10-23-13(11-14(22-23)17(18,19)20)15(25-16(21)24)12-8-5-4-6-9-12/h4-6,8-9,11,15H,2-3,7,10H2,1H3,(H2,21,24)
InChIKeyLJCQRAYSRFRWAJ-UHFFFAOYSA-N
XLogP4.28
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The IUPAC name of [[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate (CID 66759992) is [[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate.
What is the SMILES notation for [[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The canonical SMILES for [[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate is CCCCCn1nc(C(F)(F)F)cc1C(OC(N)=O)c1ccccc1.
What is the InChIKey of [[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
The InChIKey is LJCQRAYSRFRWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-2-3-7-10-23-13(11-14(22-23)17(18,19)20)15(25-16(21)24)12-8-5-4-6-9-12/h4-6,8-9,11,15H,2-3,7,10H2,1H3,(H2,21,24).
What are the key properties of [[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate?
[[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate has a molecular weight of 355.36 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]-phenylmethyl] carbamate is sourced from PubChem (CID 66759992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).