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

C21H24FN3O2 — CID 91768884

IUPACN-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(N[C@@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1)c1cc(-c2ccccc2F)n[nH]1
InChIInChI=1S/C21H24FN3O2/c22-15-8-4-3-7-13(15)16-11-17(25-24-16)21(26)23-19-14-9-10-27-20(14)18(19)12-5-1-2-6-12/h3-4,7-8,11-12,14,18-20H,1-2,5-6,9-10H2,(H,23,26)(H,24,25)/t14-,18+,19+,20-/m0/s1
InChIKeyKHSWZWBLYNSILQ-PSAKCFHXSA-N
MW369.44 g/mol
LogP3.54
Rot. Bonds4

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

N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 91768884) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID91768884
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC NameN-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(N[C@@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1)c1cc(-c2ccccc2F)n[nH]1
InChIInChI=1S/C21H24FN3O2/c22-15-8-4-3-7-13(15)16-11-17(25-24-16)21(26)23-19-14-9-10-27-20(14)18(19)12-5-1-2-6-12/h3-4,7-8,11-12,14,18-20H,1-2,5-6,9-10H2,(H,23,26)(H,24,25)/t14-,18+,19+,20-/m0/s1
InChIKeyKHSWZWBLYNSILQ-PSAKCFHXSA-N
XLogP3.54
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 91768884) is N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide is O=C(N[C@@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1)c1cc(-c2ccccc2F)n[nH]1.
What is the InChIKey of N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is KHSWZWBLYNSILQ-PSAKCFHXSA-N. The full InChI is InChI=1S/C21H24FN3O2/c22-15-8-4-3-7-13(15)16-11-17(25-24-16)21(26)23-19-14-9-10-27-20(14)18(19)12-5-1-2-6-12/h3-4,7-8,11-12,14,18-20H,1-2,5-6,9-10H2,(H,23,26)(H,24,25)/t14-,18+,19+,20-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 369.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91768884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).