2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide

C18H17ClN6O4 — CID 16958959

IUPAC2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C18H17ClN6O4/c1-10-6-11(2)21-18(20-10)24-16(7-12(3)23-24)22-17(26)9-29-15-5-4-13(25(27)28)8-14(15)19/h4-8H,9H2,1-3H3,(H,22,26)
InChIKeyYDRDWTIGVZPBQH-UHFFFAOYSA-N
MW416.83 g/mol
LogP3.17
Rot. Bonds6

About 2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide

2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide (PubChem CID 16958959) has the molecular formula C18H17ClN6O4 and a molecular weight of 416.83 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
PubChem CID16958959
Molecular FormulaC18H17ClN6O4
Molecular Weight416.83 g/mol
Exact Mass416.10
IUPAC Name2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C18H17ClN6O4/c1-10-6-11(2)21-18(20-10)24-16(7-12(3)23-24)22-17(26)9-29-15-5-4-13(25(27)28)8-14(15)19/h4-8H,9H2,1-3H3,(H,22,26)
InChIKeyYDRDWTIGVZPBQH-UHFFFAOYSA-N
XLogP3.17
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate
CID 55578352
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide
CID 17416315
methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753266
2-(2,5-dichlorophenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55502673
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880510
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 7718513
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
N-(4-bromo-3-methylphenyl)-2-(2-chloro-4-nitrophenoxy)acetamide
CID 2513315
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 3273099
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305322
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55520406
2-(2-chloro-4-nitrophenoxy)-N-(2,5-dimethoxyphenyl)acetamide
CID 2513285

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide (CID 16958959) is 2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide is Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COc2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide?
The InChIKey is YDRDWTIGVZPBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O4/c1-10-6-11(2)21-18(20-10)24-16(7-12(3)23-24)22-17(26)9-29-15-5-4-13(25(27)28)8-14(15)19/h4-8H,9H2,1-3H3,(H,22,26).
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide?
2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide has a molecular weight of 416.83 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 16958959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).