tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate

C15H22F3N5O3 — CID 147823308

IUPACtert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC/N=C(\NC(=O)C(F)(F)F)n1cccn1
InChIInChI=1S/C15H22F3N5O3/c1-14(2,3)26-13(25)20-8-5-4-7-19-12(23-10-6-9-21-23)22-11(24)15(16,17)18/h6,9-10H,4-5,7-8H2,1-3H3,(H,20,25)(H,19,22,24)
InChIKeyHPQSSKVJSOFGRO-UHFFFAOYSA-N
MW377.37 g/mol
LogP2.07
Rot. Bonds5

About tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate

tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate (PubChem CID 147823308) has the molecular formula C15H22F3N5O3 and a molecular weight of 377.37 g/mol. Its IUPAC name is tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate
PubChem CID147823308
Molecular FormulaC15H22F3N5O3
Molecular Weight377.37 g/mol
Exact Mass377.17
IUPAC Nametert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC/N=C(\NC(=O)C(F)(F)F)n1cccn1
InChIInChI=1S/C15H22F3N5O3/c1-14(2,3)26-13(25)20-8-5-4-7-19-12(23-10-6-9-21-23)22-11(24)15(16,17)18/h6,9-10H,4-5,7-8H2,1-3H3,(H,20,25)(H,19,22,24)
InChIKeyHPQSSKVJSOFGRO-UHFFFAOYSA-N
XLogP2.07
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate (CID 147823308) is tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCC/N=C(\NC(=O)C(F)(F)F)n1cccn1.
What is the InChIKey of tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate?
The InChIKey is HPQSSKVJSOFGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O3/c1-14(2,3)26-13(25)20-8-5-4-7-19-12(23-10-6-9-21-23)22-11(24)15(16,17)18/h6,9-10H,4-5,7-8H2,1-3H3,(H,20,25)(H,19,22,24).
What are the key properties of tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate?
tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate has a molecular weight of 377.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[pyrazol-1-yl-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]butyl]carbamate is sourced from PubChem (CID 147823308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).