N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide

C18H16FN3O2S — CID 99826963

IUPACN-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCCOc2cc(F)ccc21)c1cn[nH]c1-c1ccsc1
InChIInChI=1S/C18H16FN3O2S/c19-12-3-4-13-15(2-1-6-24-16(13)8-12)21-18(23)14-9-20-22-17(14)11-5-7-25-10-11/h3-5,7-10,15H,1-2,6H2,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyNJEFCPICKAZTRZ-HNNXBMFYSA-N
MW357.41 g/mol
LogP3.92
Rot. Bonds3

About N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide

N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide (PubChem CID 99826963) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
PubChem CID99826963
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC NameN-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCCOc2cc(F)ccc21)c1cn[nH]c1-c1ccsc1
InChIInChI=1S/C18H16FN3O2S/c19-12-3-4-13-15(2-1-6-24-16(13)8-12)21-18(23)14-9-20-22-17(14)11-5-7-25-10-11/h3-5,7-10,15H,1-2,6H2,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKeyNJEFCPICKAZTRZ-HNNXBMFYSA-N
XLogP3.92
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide (CID 99826963) is N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide is O=C(N[C@H]1CCCOc2cc(F)ccc21)c1cn[nH]c1-c1ccsc1.
What is the InChIKey of N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide?
The InChIKey is NJEFCPICKAZTRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c19-12-3-4-13-15(2-1-6-24-16(13)8-12)21-18(23)14-9-20-22-17(14)11-5-7-25-10-11/h3-5,7-10,15H,1-2,6H2,(H,20,22)(H,21,23)/t15-/m0/s1.
What are the key properties of N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide?
N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-thiophen-3-yl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 99826963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).