1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide

C18H22ClN3O3 — CID 60612611

IUPAC1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NOC2CCCCO2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C18H22ClN3O3/c1-12(2)17-15(18(23)21-25-16-8-3-4-9-24-16)11-20-22(17)14-7-5-6-13(19)10-14/h5-7,10-12,16H,3-4,8-9H2,1-2H3,(H,21,23)
InChIKeyHSSULOWBDOTKIP-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.84
Rot. Bonds5

About 1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide

1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 60612611) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID60612611
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NOC2CCCCO2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C18H22ClN3O3/c1-12(2)17-15(18(23)21-25-16-8-3-4-9-24-16)11-20-22(17)14-7-5-6-13(19)10-14/h5-7,10-12,16H,3-4,8-9H2,1-2H3,(H,21,23)
InChIKeyHSSULOWBDOTKIP-UHFFFAOYSA-N
XLogP3.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide (CID 60612611) is 1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide is CC(C)c1c(C(=O)NOC2CCCCO2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is HSSULOWBDOTKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-12(2)17-15(18(23)21-25-16-8-3-4-9-24-16)11-20-22(17)14-7-5-6-13(19)10-14/h5-7,10-12,16H,3-4,8-9H2,1-2H3,(H,21,23).
What are the key properties of 1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 363.85 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(oxan-2-yloxy)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 60612611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).