2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C16H15N5O — CID 72867617

IUPAC2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(-c3ccccc3-n3cccn3)nc21
InChIInChI=1S/C16H15N5O/c22-16-14-12(6-3-8-17-16)19-15(20-14)11-5-1-2-7-13(11)21-10-4-9-18-21/h1-2,4-5,7,9-10H,3,6,8H2,(H,17,22)(H,19,20)
InChIKeyNPEAQUHPGZLZLX-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.94
Rot. Bonds2

About 2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72867617) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72867617
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Name2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(-c3ccccc3-n3cccn3)nc21
InChIInChI=1S/C16H15N5O/c22-16-14-12(6-3-8-17-16)19-15(20-14)11-5-1-2-7-13(11)21-10-4-9-18-21/h1-2,4-5,7,9-10H,3,6,8H2,(H,17,22)(H,19,20)
InChIKeyNPEAQUHPGZLZLX-UHFFFAOYSA-N
XLogP1.94
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72867617) is 2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is O=C1NCCCc2[nH]c(-c3ccccc3-n3cccn3)nc21.
What is the InChIKey of 2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is NPEAQUHPGZLZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c22-16-14-12(6-3-8-17-16)19-15(20-14)11-5-1-2-7-13(11)21-10-4-9-18-21/h1-2,4-5,7,9-10H,3,6,8H2,(H,17,22)(H,19,20).
What are the key properties of 2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 293.33 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrazol-1-ylphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72867617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).