ethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid

C17H27N3O4 — CID 163334244

IUPACethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid
SMILESCCOC(=O)CCCN1CCc2[nH]nc(C3CC3)c2CC1.O=CO
InChIInChI=1S/C16H25N3O2.CH2O2/c1-2-21-15(20)4-3-9-19-10-7-13-14(8-11-19)17-18-16(13)12-5-6-12;2-1-3/h12H,2-11H2,1H3,(H,17,18);1H,(H,2,3)
InChIKeySFLYCNMXNBSLKH-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.73
Rot. Bonds6

About ethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid

ethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid (PubChem CID 163334244) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid.

Molecular Properties

Compound Nameethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid
PubChem CID163334244
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Nameethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid
SMILESCCOC(=O)CCCN1CCc2[nH]nc(C3CC3)c2CC1.O=CO
InChIInChI=1S/C16H25N3O2.CH2O2/c1-2-21-15(20)4-3-9-19-10-7-13-14(8-11-19)17-18-16(13)12-5-6-12;2-1-3/h12H,2-11H2,1H3,(H,17,18);1H,(H,2,3)
InChIKeySFLYCNMXNBSLKH-UHFFFAOYSA-N
XLogP1.73
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid?
The IUPAC name of ethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid (CID 163334244) is ethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid.
What is the SMILES notation for ethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid?
The canonical SMILES for ethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid is CCOC(=O)CCCN1CCc2[nH]nc(C3CC3)c2CC1.O=CO.
What is the InChIKey of ethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid?
The InChIKey is SFLYCNMXNBSLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.CH2O2/c1-2-21-15(20)4-3-9-19-10-7-13-14(8-11-19)17-18-16(13)12-5-6-12;2-1-3/h12H,2-11H2,1H3,(H,17,18);1H,(H,2,3).
What are the key properties of ethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid?
ethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid has a molecular weight of 337.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)butanoate;formic acid is sourced from PubChem (CID 163334244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).