ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate

C16H24N4O3 — CID 154563764

IUPACethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCc2[nH]nc(C3CC3)c2CC1
InChIInChI=1S/C16H24N4O3/c1-2-23-14(21)5-8-17-16(22)20-9-6-12-13(7-10-20)18-19-15(12)11-3-4-11/h11H,2-10H2,1H3,(H,17,22)(H,18,19)
InChIKeyOFKSBDOQKVHLIP-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.35
Rot. Bonds5

About ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate

ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate (PubChem CID 154563764) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate
PubChem CID154563764
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Nameethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCc2[nH]nc(C3CC3)c2CC1
InChIInChI=1S/C16H24N4O3/c1-2-23-14(21)5-8-17-16(22)20-9-6-12-13(7-10-20)18-19-15(12)11-3-4-11/h11H,2-10H2,1H3,(H,17,22)(H,18,19)
InChIKeyOFKSBDOQKVHLIP-UHFFFAOYSA-N
XLogP1.35
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate (CID 154563764) is ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate is CCOC(=O)CCNC(=O)N1CCc2[nH]nc(C3CC3)c2CC1.
What is the InChIKey of ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate?
The InChIKey is OFKSBDOQKVHLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-2-23-14(21)5-8-17-16(22)20-9-6-12-13(7-10-20)18-19-15(12)11-3-4-11/h11H,2-10H2,1H3,(H,17,22)(H,18,19).
What are the key properties of ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate?
ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate has a molecular weight of 320.39 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)amino]propanoate is sourced from PubChem (CID 154563764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).