3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile

C14H13FN4O — CID 118669667

IUPAC3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1C1CCOc2ccc(F)cc2C1
InChIInChI=1S/C14H13FN4O/c15-10-1-2-12-9(6-10)5-8(3-4-20-12)13-11(7-16)14(17)19-18-13/h1-2,6,8H,3-5H2,(H3,17,18,19)
InChIKeyLZZRBKNFOLONRB-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.11
Rot. Bonds1

About 3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile

3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile (PubChem CID 118669667) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile
PubChem CID118669667
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(N)n[nH]c1C1CCOc2ccc(F)cc2C1
InChIInChI=1S/C14H13FN4O/c15-10-1-2-12-9(6-10)5-8(3-4-20-12)13-11(7-16)14(17)19-18-13/h1-2,6,8H,3-5H2,(H3,17,18,19)
InChIKeyLZZRBKNFOLONRB-UHFFFAOYSA-N
XLogP2.11
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile (CID 118669667) is 3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile is N#Cc1c(N)n[nH]c1C1CCOc2ccc(F)cc2C1.
What is the InChIKey of 3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile?
The InChIKey is LZZRBKNFOLONRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c15-10-1-2-12-9(6-10)5-8(3-4-20-12)13-11(7-16)14(17)19-18-13/h1-2,6,8H,3-5H2,(H3,17,18,19).
What are the key properties of 3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile?
3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile has a molecular weight of 272.28 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 118669667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).