2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C19H21N5O2 — CID 50972289

IUPAC2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccccc1C1CNC(=O)c2nc(-c3cn(C)nc3C)[nH]c2C1
InChIInChI=1S/C19H21N5O2/c1-11-14(10-24(2)23-11)18-21-15-8-12(9-20-19(25)17(15)22-18)13-6-4-5-7-16(13)26-3/h4-7,10,12H,8-9H2,1-3H3,(H,20,25)(H,21,22)
InChIKeyVNQZXHOJXAUTMV-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.20
Rot. Bonds3

About 2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 50972289) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID50972289
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccccc1C1CNC(=O)c2nc(-c3cn(C)nc3C)[nH]c2C1
InChIInChI=1S/C19H21N5O2/c1-11-14(10-24(2)23-11)18-21-15-8-12(9-20-19(25)17(15)22-18)13-6-4-5-7-16(13)26-3/h4-7,10,12H,8-9H2,1-3H3,(H,20,25)(H,21,22)
InChIKeyVNQZXHOJXAUTMV-UHFFFAOYSA-N
XLogP2.20
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 50972289) is 2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is COc1ccccc1C1CNC(=O)c2nc(-c3cn(C)nc3C)[nH]c2C1.
What is the InChIKey of 2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is VNQZXHOJXAUTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-11-14(10-24(2)23-11)18-21-15-8-12(9-20-19(25)17(15)22-18)13-6-4-5-7-16(13)26-3/h4-7,10,12H,8-9H2,1-3H3,(H,20,25)(H,21,22).
What are the key properties of 2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 351.41 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylpyrazol-4-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 50972289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).