3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide

C18H20FN3O3 — CID 91797906

IUPAC3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide
SMILESCOC[C@@H]1[C@@H](NC(=O)c2cc(-c3ccccc3F)n[nH]2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C18H20FN3O3/c1-24-9-12-16(11-6-7-25-17(11)12)20-18(23)15-8-14(21-22-15)10-4-2-3-5-13(10)19/h2-5,8,11-12,16-17H,6-7,9H2,1H3,(H,20,23)(H,21,22)/t11-,12+,16-,17-/m0/s1
InChIKeyACSLGJNVOMXTLK-LZDSYCOUSA-N
MW345.37 g/mol
LogP2.00
Rot. Bonds5

About 3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide

3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide (PubChem CID 91797906) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide
PubChem CID91797906
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide
SMILESCOC[C@@H]1[C@@H](NC(=O)c2cc(-c3ccccc3F)n[nH]2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C18H20FN3O3/c1-24-9-12-16(11-6-7-25-17(11)12)20-18(23)15-8-14(21-22-15)10-4-2-3-5-13(10)19/h2-5,8,11-12,16-17H,6-7,9H2,1H3,(H,20,23)(H,21,22)/t11-,12+,16-,17-/m0/s1
InChIKeyACSLGJNVOMXTLK-LZDSYCOUSA-N
XLogP2.00
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

US10022354, Example 156
CID 121279662
US10022354, Example 155
CID 121279664
US10022354, Example 157
CID 121279666
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 91907736
N-(4-hydroxycyclohexyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 43392961
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CID 169082724
3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 19514409
1-[5-(4-fluorophenyl)-1H-pyrazole-3-carbonyl]-4-methoxypiperidine
CID 45505377
3-(4-fluorophenyl)-N-(oxolan-3-ylmethyl)-1H-pyrazole-5-carboxamide
CID 45816567
[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 70705355
3-(2-fluorophenyl)-N-[(3S,4S)-4-methoxy-1-propan-2-ylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 70773262
N-(3-hydroxy-4-(hydroxymethyl)cyclopentyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 71785687

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide (CID 91797906) is 3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide is COC[C@@H]1[C@@H](NC(=O)c2cc(-c3ccccc3F)n[nH]2)[C@@H]2CCO[C@H]12.
What is the InChIKey of 3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is ACSLGJNVOMXTLK-LZDSYCOUSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-24-9-12-16(11-6-7-25-17(11)12)20-18(23)15-8-14(21-22-15)10-4-2-3-5-13(10)19/h2-5,8,11-12,16-17H,6-7,9H2,1H3,(H,20,23)(H,21,22)/t11-,12+,16-,17-/m0/s1.
What are the key properties of 3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide?
3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 345.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91797906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).