1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide

C20H26FN3O2 — CID 51125103

IUPAC1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NCC2(c3ccc(F)cc3)CCOCC2)cn1
InChIInChI=1S/C20H26FN3O2/c1-19(2,3)24-13-15(12-23-24)18(25)22-14-20(8-10-26-11-9-20)16-4-6-17(21)7-5-16/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,25)
InChIKeyABPHUCGMJHSUJH-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.26
Rot. Bonds4

About 1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide

1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide (PubChem CID 51125103) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide
PubChem CID51125103
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NCC2(c3ccc(F)cc3)CCOCC2)cn1
InChIInChI=1S/C20H26FN3O2/c1-19(2,3)24-13-15(12-23-24)18(25)22-14-20(8-10-26-11-9-20)16-4-6-17(21)7-5-16/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,25)
InChIKeyABPHUCGMJHSUJH-UHFFFAOYSA-N
XLogP3.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorobenzyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1502164
1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 1225887
N-(2-fluorobenzyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1225332
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16189201
N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-carboxamide
CID 72009846
US9670210, Example 103 2-(4-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}-1H-pyrazol-1-yl)ethanol
CID 118302751
US9670210, Example 104 (1R,2S) inverted question markN-{[1-{[1-(2-methoxyethyl)-1H-pyrazol-4-yl]carbonyl}-4-(methoxymethyl)piperidin-4-yl]methyl}-2-phenylcyclopropanamine
CID 118302787
US9670210, Example 105 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302816
US9670210, Example 106 3-(4-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}-1H-pyrazol-1-yl)propanenitrile
CID 118302846
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-fluorobenzyl)-3-piperidinecarboxylate
CID 45198201
4-phenyl-N-(3-pyrazol-1-ylpropyl)oxane-4-carboxamide
CID 71691260
4-(4-methylphenyl)-N-(3-pyrazol-1-ylpropyl)oxane-4-carboxamide
CID 71691265

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide (CID 51125103) is 1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide is CC(C)(C)n1cc(C(=O)NCC2(c3ccc(F)cc3)CCOCC2)cn1.
What is the InChIKey of 1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is ABPHUCGMJHSUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-19(2,3)24-13-15(12-23-24)18(25)22-14-20(8-10-26-11-9-20)16-4-6-17(21)7-5-16/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,25).
What are the key properties of 1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide?
1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 51125103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).