1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide

C18H20ClN3O2 — CID 136567789

IUPAC1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide
SMILESO=C(NC1CCOC12CCCC2)c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C18H20ClN3O2/c19-14-4-3-5-15(10-14)22-12-13(11-20-22)17(23)21-16-6-9-24-18(16)7-1-2-8-18/h3-5,10-12,16H,1-2,6-9H2,(H,21,23)
InChIKeyCTROOURROSMBCA-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.36
Rot. Bonds3

About 1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide

1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide (PubChem CID 136567789) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide
PubChem CID136567789
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide
SMILESO=C(NC1CCOC12CCCC2)c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C18H20ClN3O2/c19-14-4-3-5-15(10-14)22-12-13(11-20-22)17(23)21-16-6-9-24-18(16)7-1-2-8-18/h3-5,10-12,16H,1-2,6-9H2,(H,21,23)
InChIKeyCTROOURROSMBCA-UHFFFAOYSA-N
XLogP3.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide (CID 136567789) is 1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide is O=C(NC1CCOC12CCCC2)c1cnn(-c2cccc(Cl)c2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide?
The InChIKey is CTROOURROSMBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-14-4-3-5-15(10-14)22-12-13(11-20-22)17(23)21-16-6-9-24-18(16)7-1-2-8-18/h3-5,10-12,16H,1-2,6-9H2,(H,21,23).
What are the key properties of 1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(1-oxaspiro[4.4]nonan-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 136567789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).