6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid

C20H22ClN3O3 — CID 163334343

IUPAC6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid
SMILESCn1nc(-c2ccccc2)c2c1CCN(Cc1ccc(Cl)o1)CC2.O=CO
InChIInChI=1S/C19H20ClN3O.CH2O2/c1-22-17-10-12-23(13-15-7-8-18(20)24-15)11-9-16(17)19(21-22)14-5-3-2-4-6-14;2-1-3/h2-8H,9-13H2,1H3;1H,(H,2,3)
InChIKeyUKELOTNDXYADAK-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.64
Rot. Bonds3

About 6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid

6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid (PubChem CID 163334343) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid.

Molecular Properties

Compound Name6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid
PubChem CID163334343
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid
SMILESCn1nc(-c2ccccc2)c2c1CCN(Cc1ccc(Cl)o1)CC2.O=CO
InChIInChI=1S/C19H20ClN3O.CH2O2/c1-22-17-10-12-23(13-15-7-8-18(20)24-15)11-9-16(17)19(21-22)14-5-3-2-4-6-14;2-1-3/h2-8H,9-13H2,1H3;1H,(H,2,3)
InChIKeyUKELOTNDXYADAK-UHFFFAOYSA-N
XLogP3.64
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-1H-pyrimidin-6-one
CID 154571589
1-methyl-3-phenyl-6-[2-(1,2,4-triazol-4-yl)ethyl]-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
CID 154566613
6-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
CID 154566608
1-methyl-3-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyridin-2-one
CID 154571543
[5-(hydroxymethyl)furan-2-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154565815
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154567137
3-amino-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570958
N-ethyl-5-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]pyrimidin-2-amine
CID 154565286
6-[2-(2-methoxyethoxy)ethyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
CID 154569705
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide
CID 154569925
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)butan-1-one
CID 154567100
1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 154571556

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid?
The IUPAC name of 6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid (CID 163334343) is 6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid.
What is the SMILES notation for 6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid?
The canonical SMILES for 6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid is Cn1nc(-c2ccccc2)c2c1CCN(Cc1ccc(Cl)o1)CC2.O=CO.
What is the InChIKey of 6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid?
The InChIKey is UKELOTNDXYADAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O.CH2O2/c1-22-17-10-12-23(13-15-7-8-18(20)24-15)11-9-16(17)19(21-22)14-5-3-2-4-6-14;2-1-3/h2-8H,9-13H2,1H3;1H,(H,2,3).
What are the key properties of 6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid?
6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid has a molecular weight of 387.87 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chlorofuran-2-yl)methyl]-1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine;formic acid is sourced from PubChem (CID 163334343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).