N-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide

C18H22FN3O3 — CID 58923704

IUPACN-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCC1CC[C@@H](CCOc2ccc(F)cc2)CO1)c1cn[nH]c1
InChIInChI=1S/C18H22FN3O3/c19-15-2-5-16(6-3-15)24-8-7-13-1-4-17(25-12-13)11-20-18(23)14-9-21-22-10-14/h2-3,5-6,9-10,13,17H,1,4,7-8,11-12H2,(H,20,23)(H,21,22)/t13-,17?/m0/s1
InChIKeyHXQFEWFVGFWDPM-CWQZNGJJSA-N
MW347.39 g/mol
LogP2.54
Rot. Bonds7

About N-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide

N-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 58923704) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is N-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID58923704
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC NameN-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCC1CC[C@@H](CCOc2ccc(F)cc2)CO1)c1cn[nH]c1
InChIInChI=1S/C18H22FN3O3/c19-15-2-5-16(6-3-15)24-8-7-13-1-4-17(25-12-13)11-20-18(23)14-9-21-22-10-14/h2-3,5-6,9-10,13,17H,1,4,7-8,11-12H2,(H,20,23)(H,21,22)/t13-,17?/m0/s1
InChIKeyHXQFEWFVGFWDPM-CWQZNGJJSA-N
XLogP2.54
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[(4-fluorophenoxy)methyl]cyclohexyl]methyl]-1H-pyrazole-4-carboxamide
CID 11278969
N-(cyclohexylmethyl)-1H-pyrazole-4-carboxamide
CID 6734414
4-(methoxymethoxy)-N-[[5-(phenoxymethyl)oxan-2-yl]methyl]benzamide
CID 58923734
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
2-[(4-fluorophenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 36701839
[(3R,6S)-6-[(4-fluorophenoxy)methyl]oxan-3-yl]methanamine
CID 69476160
N-[[(2S)-oxolan-2-yl]methyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 94016602
4-(2-ethoxyethoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 41229837
2-(4-fluorophenoxy)-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106122071
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
6-fluoro-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 63972348
N-[2-(4-fluorophenoxy)ethyl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide
CID 121017381

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide (CID 58923704) is N-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide is O=C(NCC1CC[C@@H](CCOc2ccc(F)cc2)CO1)c1cn[nH]c1.
What is the InChIKey of N-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is HXQFEWFVGFWDPM-CWQZNGJJSA-N. The full InChI is InChI=1S/C18H22FN3O3/c19-15-2-5-16(6-3-15)24-8-7-13-1-4-17(25-12-13)11-20-18(23)14-9-21-22-10-14/h2-3,5-6,9-10,13,17H,1,4,7-8,11-12H2,(H,20,23)(H,21,22)/t13-,17?/m0/s1.
What are the key properties of N-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide?
N-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-5-[2-(4-fluorophenoxy)ethyl]oxan-2-yl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 58923704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).