tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

C20H26F2N4O2 — CID 171921646

IUPACtert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(-c3c(F)ccc(N)c3F)cn2)CC1
InChIInChI=1S/C20H26F2N4O2/c1-20(2,3)28-19(27)25-8-6-13(7-9-25)11-26-12-14(10-24-26)17-15(21)4-5-16(23)18(17)22/h4-5,10,12-13H,6-9,11,23H2,1-3H3
InChIKeySAPKDKNPMMUGMQ-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.06
Rot. Bonds3

About tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 171921646) has the molecular formula C20H26F2N4O2 and a molecular weight of 392.45 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID171921646
Molecular FormulaC20H26F2N4O2
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC Nametert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(-c3c(F)ccc(N)c3F)cn2)CC1
InChIInChI=1S/C20H26F2N4O2/c1-20(2,3)28-19(27)25-8-6-13(7-9-25)11-26-12-14(10-24-26)17-15(21)4-5-16(23)18(17)22/h4-5,10,12-13H,6-9,11,23H2,1-3H3
InChIKeySAPKDKNPMMUGMQ-UHFFFAOYSA-N
XLogP4.06
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 171919908
tert-butyl 4-[[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172907087
tert-butyl 4-[[4-(2-amino-4-pyridinyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 166513769
2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid
CID 171362114
tert-butyl 4-[[4-(5-amino-3-chloro-2-pyridinyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 166595346
2-[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]-N,N-dimethylacetamide
CID 171921652
tert-butyl 4-[[4-[3-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172990006
tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172914764
tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 164929983
tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
CID 172915325
tert-butyl 3-[(4-fluoropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 139500307
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 171921646) is tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cc(-c3c(F)ccc(N)c3F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is SAPKDKNPMMUGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O2/c1-20(2,3)28-19(27)25-8-6-13(7-9-25)11-26-12-14(10-24-26)17-15(21)4-5-16(23)18(17)22/h4-5,10,12-13H,6-9,11,23H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171921646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).