N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide

C16H18ClN3O3 — CID 46995300

IUPACN-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide
SMILESCc1cnn(Cc2cccc(Cl)c2)c1NC(=O)C1COCCO1
InChIInChI=1S/C16H18ClN3O3/c1-11-8-18-20(9-12-3-2-4-13(17)7-12)15(11)19-16(21)14-10-22-5-6-23-14/h2-4,7-8,14H,5-6,9-10H2,1H3,(H,19,21)
InChIKeyXTUWAQOKPKUMFF-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.25
Rot. Bonds4

About N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide

N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide (PubChem CID 46995300) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide
PubChem CID46995300
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC NameN-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide
SMILESCc1cnn(Cc2cccc(Cl)c2)c1NC(=O)C1COCCO1
InChIInChI=1S/C16H18ClN3O3/c1-11-8-18-20(9-12-3-2-4-13(17)7-12)15(11)19-16(21)14-10-22-5-6-23-14/h2-4,7-8,14H,5-6,9-10H2,1H3,(H,19,21)
InChIKeyXTUWAQOKPKUMFF-UHFFFAOYSA-N
XLogP2.25
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methoxyacetamide
CID 39891168
N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide
CID 71935764
N-(2-(5-(3-chlorobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-ethoxyacetamide
CID 42391137
N-[1-(3-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
CID 46989054
(2S,3S)-N-[1-(4-chlorophenyl)pyrazol-3-yl]-3-methyl-1,4-dioxane-2-carboxamide
CID 136586600
(2S)-N-[1-[(2-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-4-methylmorpholine-2-carboxamide
CID 164635247
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-methoxyacetamide
CID 39854140
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 43077947
N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 43078016
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 45829322
N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]tetrahydro-2H-pyran-2-carboxamide
CID 46999666
(2S)-N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]oxane-2-carboxamide
CID 52400859

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide (CID 46995300) is N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide is Cc1cnn(Cc2cccc(Cl)c2)c1NC(=O)C1COCCO1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide?
The InChIKey is XTUWAQOKPKUMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-11-8-18-20(9-12-3-2-4-13(17)7-12)15(11)19-16(21)14-10-22-5-6-23-14/h2-4,7-8,14H,5-6,9-10H2,1H3,(H,19,21).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide?
N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide has a molecular weight of 335.79 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]-4-methylpyrazol-5-yl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 46995300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).