N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

C22H17ClFN3O2 — CID 123589712

IUPACN-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(Cl)c1)C1=C(c2ccn[nH]2)C2CCC1O2
InChIInChI=1S/C22H17ClFN3O2/c23-15-11-12(5-6-13(15)14-3-1-2-4-16(14)24)26-22(28)21-19-8-7-18(29-19)20(21)17-9-10-25-27-17/h1-6,9-11,18-19H,7-8H2,(H,25,27)(H,26,28)
InChIKeyQVZCRCLUXZPFBD-UHFFFAOYSA-N
MW409.85 g/mol
LogP4.82
Rot. Bonds4

About N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide

N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 123589712) has the molecular formula C22H17ClFN3O2 and a molecular weight of 409.85 g/mol. Its IUPAC name is N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
PubChem CID123589712
Molecular FormulaC22H17ClFN3O2
Molecular Weight409.85 g/mol
Exact Mass409.10
IUPAC NameN-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccccc2F)c(Cl)c1)C1=C(c2ccn[nH]2)C2CCC1O2
InChIInChI=1S/C22H17ClFN3O2/c23-15-11-12(5-6-13(15)14-3-1-2-4-16(14)24)26-22(28)21-19-8-7-18(29-19)20(21)17-9-10-25-27-17/h1-6,9-11,18-19H,7-8H2,(H,25,27)(H,26,28)
InChIKeyQVZCRCLUXZPFBD-UHFFFAOYSA-N
XLogP4.82
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 123589712) is N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is O=C(Nc1ccc(-c2ccccc2F)c(Cl)c1)C1=C(c2ccn[nH]2)C2CCC1O2.
What is the InChIKey of N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is QVZCRCLUXZPFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c23-15-11-12(5-6-13(15)14-3-1-2-4-16(14)24)26-22(28)21-19-8-7-18(29-19)20(21)17-9-10-25-27-17/h1-6,9-11,18-19H,7-8H2,(H,25,27)(H,26,28).
What are the key properties of N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 409.85 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-fluorophenyl)phenyl]-3-(1H-pyrazol-5-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 123589712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).