2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

C19H27N5O3 — CID 154579329

IUPAC2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCCn1cc(C(=O)N2CCCN3C(=O)N(C4CCCCC4)C(=O)C3C2)cn1
InChIInChI=1S/C19H27N5O3/c1-2-22-12-14(11-20-22)17(25)21-9-6-10-23-16(13-21)18(26)24(19(23)27)15-7-4-3-5-8-15/h11-12,15-16H,2-10,13H2,1H3
InChIKeyHTFZMNUYQLXPEM-UHFFFAOYSA-N
MW373.46 g/mol
LogP1.71
Rot. Bonds3

About 2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione

2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (PubChem CID 154579329) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.

Molecular Properties

Compound Name2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
PubChem CID154579329
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
SMILESCCn1cc(C(=O)N2CCCN3C(=O)N(C4CCCCC4)C(=O)C3C2)cn1
InChIInChI=1S/C19H27N5O3/c1-2-22-12-14(11-20-22)17(25)21-9-6-10-23-16(13-21)18(26)24(19(23)27)15-7-4-3-5-8-15/h11-12,15-16H,2-10,13H2,1H3
InChIKeyHTFZMNUYQLXPEM-UHFFFAOYSA-N
XLogP1.71
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The IUPAC name of 2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione (CID 154579329) is 2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione.
What is the SMILES notation for 2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The canonical SMILES for 2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is CCn1cc(C(=O)N2CCCN3C(=O)N(C4CCCCC4)C(=O)C3C2)cn1.
What is the InChIKey of 2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
The InChIKey is HTFZMNUYQLXPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-2-22-12-14(11-20-22)17(25)21-9-6-10-23-16(13-21)18(26)24(19(23)27)15-7-4-3-5-8-15/h11-12,15-16H,2-10,13H2,1H3.
What are the key properties of 2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione?
2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione has a molecular weight of 373.46 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-8-(1-ethylpyrazole-4-carbonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione is sourced from PubChem (CID 154579329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).