tert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate

C17H23N3O5 — CID 66589741

IUPACtert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate
SMILESCOc1cc(COc2cc(N)n(C(=O)OC(C)(C)C)n2)cc(OC)c1
InChIInChI=1S/C17H23N3O5/c1-17(2,3)25-16(21)20-14(18)9-15(19-20)24-10-11-6-12(22-4)8-13(7-11)23-5/h6-9H,10,18H2,1-5H3
InChIKeyLNLGCYRHFNXUBR-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.84
Rot. Bonds5

About tert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate

tert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate (PubChem CID 66589741) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate
PubChem CID66589741
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Nametert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate
SMILESCOc1cc(COc2cc(N)n(C(=O)OC(C)(C)C)n2)cc(OC)c1
InChIInChI=1S/C17H23N3O5/c1-17(2,3)25-16(21)20-14(18)9-15(19-20)24-10-11-6-12(22-4)8-13(7-11)23-5/h6-9H,10,18H2,1-5H3
InChIKeyLNLGCYRHFNXUBR-UHFFFAOYSA-N
XLogP2.84
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 5-amino-3-(5-methoxy-3-pyridinyl)pyrazole-1-carboxylate
CID 59333103
1-O-tert-butyl 5-O-methyl 4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005730
(3R,4S)-4-[6-[(3,5-dimethoxyphenyl)methoxy]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58006070
tert-butyl 5-amino-3-cyclopropylpyrazole-1-carboxylate
CID 11356513
tert-butyl 5-amino-3-cyclopentylpyrazole-1-carboxylate
CID 18423587
3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenol
CID 54586280
tert-butyl 3-amino-5-[2-(3-methoxyphenyl)ethylcarbamoylamino]indazole-1-carboxylate
CID 68918447
tert-butyl 4-amino-5-ethyl-3-[2-(4-methoxyphenyl)ethyl]pyrazole-1-carboxylate
CID 42873954
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963496
tert-butyl 6-chloro-3-[(3,5-dimethoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 146271375
tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate
CID 122394928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate (CID 66589741) is tert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate is COc1cc(COc2cc(N)n(C(=O)OC(C)(C)C)n2)cc(OC)c1.
What is the InChIKey of tert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate?
The InChIKey is LNLGCYRHFNXUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-17(2,3)25-16(21)20-14(18)9-15(19-20)24-10-11-6-12(22-4)8-13(7-11)23-5/h6-9H,10,18H2,1-5H3.
What are the key properties of tert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate?
tert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-3-[(3,5-dimethoxyphenyl)methoxy]pyrazole-1-carboxylate is sourced from PubChem (CID 66589741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).