3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C18H19ClN4O2 — CID 91959575

IUPAC3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESO=C(NCCCn1ccc2ccccc21)c1nn2c(c1Cl)OCCC2
InChIInChI=1S/C18H19ClN4O2/c19-15-16(21-23-10-4-12-25-18(15)23)17(24)20-8-3-9-22-11-7-13-5-1-2-6-14(13)22/h1-2,5-7,11H,3-4,8-10,12H2,(H,20,24)
InChIKeyCHNZKSSWLQGNAA-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.09
Rot. Bonds5

About 3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 91959575) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID91959575
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESO=C(NCCCn1ccc2ccccc21)c1nn2c(c1Cl)OCCC2
InChIInChI=1S/C18H19ClN4O2/c19-15-16(21-23-10-4-12-25-18(15)23)17(24)20-8-3-9-22-11-7-13-5-1-2-6-14(13)22/h1-2,5-7,11H,3-4,8-10,12H2,(H,20,24)
InChIKeyCHNZKSSWLQGNAA-UHFFFAOYSA-N
XLogP3.09
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 91959618
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CID 91959910
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1-hydroxy-N-(3-indol-1-ylpropyl)cyclopentane-1-carboxamide
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3-chloro-N-(oxolan-2-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959628
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N-(2-indol-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 91959575) is 3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is O=C(NCCCn1ccc2ccccc21)c1nn2c(c1Cl)OCCC2.
What is the InChIKey of 3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is CHNZKSSWLQGNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c19-15-16(21-23-10-4-12-25-18(15)23)17(24)20-8-3-9-22-11-7-13-5-1-2-6-14(13)22/h1-2,5-7,11H,3-4,8-10,12H2,(H,20,24).
What are the key properties of 3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 358.83 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-indol-1-ylpropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 91959575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).