butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate

C15H17F3N4O2 — CID 174633778

IUPACbutyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate
SMILESCCCCOC(=O)N(N)c1ccn(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H17F3N4O2/c1-2-3-10-24-14(23)22(19)13-8-9-21(20-13)12-6-4-11(5-7-12)15(16,17)18/h4-9H,2-3,10,19H2,1H3
InChIKeyVZEMWPAUTALLAJ-UHFFFAOYSA-N
MW342.32 g/mol
LogP3.51
Rot. Bonds5

About butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate

butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate (PubChem CID 174633778) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate.

Molecular Properties

Compound Namebutyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate
PubChem CID174633778
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Namebutyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate
SMILESCCCCOC(=O)N(N)c1ccn(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H17F3N4O2/c1-2-3-10-24-14(23)22(19)13-8-9-21(20-13)12-6-4-11(5-7-12)15(16,17)18/h4-9H,2-3,10,19H2,1H3
InChIKeyVZEMWPAUTALLAJ-UHFFFAOYSA-N
XLogP3.51
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate?
The IUPAC name of butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate (CID 174633778) is butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate.
What is the SMILES notation for butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate?
The canonical SMILES for butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate is CCCCOC(=O)N(N)c1ccn(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate?
The InChIKey is VZEMWPAUTALLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-2-3-10-24-14(23)22(19)13-8-9-21(20-13)12-6-4-11(5-7-12)15(16,17)18/h4-9H,2-3,10,19H2,1H3.
What are the key properties of butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate?
butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate has a molecular weight of 342.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-amino-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamate is sourced from PubChem (CID 174633778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).