1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide

C20H27N3O3 — CID 51122526

IUPAC1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NCc2cccc(OCC3CCCO3)c2)cn1
InChIInChI=1S/C20H27N3O3/c1-20(2,3)23-13-16(12-22-23)19(24)21-11-15-6-4-7-17(10-15)26-14-18-8-5-9-25-18/h4,6-7,10,12-13,18H,5,8-9,11,14H2,1-3H3,(H,21,24)
InChIKeyGPESKWAYXGFFRI-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.13
Rot. Bonds6

About 1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide

1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 51122526) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID51122526
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NCc2cccc(OCC3CCCO3)c2)cn1
InChIInChI=1S/C20H27N3O3/c1-20(2,3)23-13-16(12-22-23)19(24)21-11-15-6-4-7-17(10-15)26-14-18-8-5-9-25-18/h4,6-7,10,12-13,18H,5,8-9,11,14H2,1-3H3,(H,21,24)
InChIKeyGPESKWAYXGFFRI-UHFFFAOYSA-N
XLogP3.13
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,5-dimethyl-N-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]pyrazole-4-carboxamide
CID 94817888
3-(oxolan-2-ylmethoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 43044153
3-(oxolan-2-ylmethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 43044159
7-methyl-N-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 92562598
3-ethyl-5-methyl-N-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-1,2-oxazole-4-carboxamide
CID 94615559
N-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)benzamide
CID 134023779
N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43278533
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(oxolan-2-ylmethoxy)benzoate
CID 18075850
N-[(3-methylphenyl)methyl]-1-[3-(oxolan-2-ylmethoxy)phenyl]methanamine
CID 54804154
[3-(oxolan-2-ylmethoxy)phenyl]methanol
CID 43199011
N-cyclopropyl-4-methyl-N-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]benzamide
CID 26320335
N-(2-acetamidoethyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 134057513

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide (CID 51122526) is 1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide is CC(C)(C)n1cc(C(=O)NCc2cccc(OCC3CCCO3)c2)cn1.
What is the InChIKey of 1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is GPESKWAYXGFFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-20(2,3)23-13-16(12-22-23)19(24)21-11-15-6-4-7-17(10-15)26-14-18-8-5-9-25-18/h4,6-7,10,12-13,18H,5,8-9,11,14H2,1-3H3,(H,21,24).
What are the key properties of 1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide?
1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 51122526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).