N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide

C17H20ClN3O3 — CID 139008448

IUPACN-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide
SMILESCC(C)c1c(NC(=O)C2COCCO2)cnn1-c1ccccc1Cl
InChIInChI=1S/C17H20ClN3O3/c1-11(2)16-13(20-17(22)15-10-23-7-8-24-15)9-19-21(16)14-6-4-3-5-12(14)18/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,20,22)
InChIKeyNFBKKLPSBYMJNY-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.00
Rot. Bonds4

About N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide

N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide (PubChem CID 139008448) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide
PubChem CID139008448
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC NameN-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide
SMILESCC(C)c1c(NC(=O)C2COCCO2)cnn1-c1ccccc1Cl
InChIInChI=1S/C17H20ClN3O3/c1-11(2)16-13(20-17(22)15-10-23-7-8-24-15)9-19-21(16)14-6-4-3-5-12(14)18/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,20,22)
InChIKeyNFBKKLPSBYMJNY-UHFFFAOYSA-N
XLogP3.00
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide (CID 139008448) is N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide is CC(C)c1c(NC(=O)C2COCCO2)cnn1-c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide?
The InChIKey is NFBKKLPSBYMJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-11(2)16-13(20-17(22)15-10-23-7-8-24-15)9-19-21(16)14-6-4-3-5-12(14)18/h3-6,9,11,15H,7-8,10H2,1-2H3,(H,20,22).
What are the key properties of N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide?
N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide has a molecular weight of 349.82 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 139008448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).