tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate

C16H19F3N4O2 — CID 114058013

IUPACtert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1CNCc1cc(F)c(F)cc1F
InChIInChI=1S/C16H19F3N4O2/c1-16(2,3)25-15(24)22-14-10(8-21-23-14)7-20-6-9-4-12(18)13(19)5-11(9)17/h4-5,8,20H,6-7H2,1-3H3,(H2,21,22,23,24)
InChIKeyQRDYIHRVVYLWGD-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate

tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate (PubChem CID 114058013) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
PubChem CID114058013
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Nametert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1[nH]ncc1CNCc1cc(F)c(F)cc1F
InChIInChI=1S/C16H19F3N4O2/c1-16(2,3)25-15(24)22-14-10(8-21-23-14)7-20-6-9-4-12(18)13(19)5-11(9)17/h4-5,8,20H,6-7H2,1-3H3,(H2,21,22,23,24)
InChIKeyQRDYIHRVVYLWGD-UHFFFAOYSA-N
XLogP3.46
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256000
tert-butyl N-[4-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107255989
tert-butyl N-[4-[(pyridin-2-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107256122
tert-butyl N-[4-[[(5-methyl-2-pyridinyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256065
tert-butyl N-[4-[(pentylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107255997
tert-butyl N-[4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256004
tert-butyl N-[4-[[(3-bromothiophen-2-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256103
tert-butyl N-[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256095
tert-butyl N-[4-[[(3-methyloxetan-3-yl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256114
tert-butyl N-[4-[[(2,5-dimethylcyclohexyl)amino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256093
tert-butyl N-[4-[[(2,4-dimethylcyclohexyl)amino]methyl]-1H-pyrazol-5-yl]carbamate
CID 107256167
tert-butyl N-[4-[(oxan-3-ylmethylamino)methyl]-1H-pyrazol-5-yl]carbamate
CID 107256057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate (CID 114058013) is tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1[nH]ncc1CNCc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate?
The InChIKey is QRDYIHRVVYLWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-16(2,3)25-15(24)22-14-10(8-21-23-14)7-20-6-9-4-12(18)13(19)5-11(9)17/h4-5,8,20H,6-7H2,1-3H3,(H2,21,22,23,24).
What are the key properties of tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate?
tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate has a molecular weight of 356.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2,4,5-trifluorophenyl)methylamino]methyl]-1H-pyrazol-5-yl]carbamate is sourced from PubChem (CID 114058013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).