9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C13H18ClN5O3 — CID 77094805

IUPAC9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CC2(CCN(C(=O)c3[nH]nc(N)c3Cl)CC2)OCC1=O
InChIInChI=1S/C13H18ClN5O3/c1-18-7-13(22-6-8(18)20)2-4-19(5-3-13)12(21)10-9(14)11(15)17-16-10/h2-7H2,1H3,(H3,15,16,17)
InChIKeyRODLKTZOXJAIFT-UHFFFAOYSA-N
MW327.77 g/mol
LogP0.11
Rot. Bonds1

About 9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 77094805) has the molecular formula C13H18ClN5O3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID77094805
Molecular FormulaC13H18ClN5O3
Molecular Weight327.77 g/mol
Exact Mass327.11
IUPAC Name9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCN1CC2(CCN(C(=O)c3[nH]nc(N)c3Cl)CC2)OCC1=O
InChIInChI=1S/C13H18ClN5O3/c1-18-7-13(22-6-8(18)20)2-4-19(5-3-13)12(21)10-9(14)11(15)17-16-10/h2-7H2,1H3,(H3,15,16,17)
InChIKeyRODLKTZOXJAIFT-UHFFFAOYSA-N
XLogP0.11
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 77094805) is 9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CN1CC2(CCN(C(=O)c3[nH]nc(N)c3Cl)CC2)OCC1=O.
What is the InChIKey of 9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is RODLKTZOXJAIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O3/c1-18-7-13(22-6-8(18)20)2-4-19(5-3-13)12(21)10-9(14)11(15)17-16-10/h2-7H2,1H3,(H3,15,16,17).
What are the key properties of 9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 327.77 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 77094805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).