2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide

C21H21Cl2FN4O2 — CID 69045617

IUPAC2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCc1ncc(-c2cnn(CC(=O)N(C)C)c2)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H21Cl2FN4O2/c1-13-19(30-7-6-16-17(22)4-5-18(24)21(16)23)8-14(9-25-13)15-10-26-28(11-15)12-20(29)27(2)3/h4-5,8-11H,6-7,12H2,1-3H3
InChIKeyMZVQVCFVANPNNQ-UHFFFAOYSA-N
MW451.33 g/mol
LogP4.41
Rot. Bonds7

About 2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 69045617) has the molecular formula C21H21Cl2FN4O2 and a molecular weight of 451.33 g/mol. Its IUPAC name is 2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID69045617
Molecular FormulaC21H21Cl2FN4O2
Molecular Weight451.33 g/mol
Exact Mass450.10
IUPAC Name2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCc1ncc(-c2cnn(CC(=O)N(C)C)c2)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H21Cl2FN4O2/c1-13-19(30-7-6-16-17(22)4-5-18(24)21(16)23)8-14(9-25-13)15-10-26-28(11-15)12-20(29)27(2)3/h4-5,8-11H,6-7,12H2,1-3H3
InChIKeyMZVQVCFVANPNNQ-UHFFFAOYSA-N
XLogP4.41
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide (CID 69045617) is 2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide is Cc1ncc(-c2cnn(CC(=O)N(C)C)c2)cc1OCCc1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is MZVQVCFVANPNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN4O2/c1-13-19(30-7-6-16-17(22)4-5-18(24)21(16)23)8-14(9-25-13)15-10-26-28(11-15)12-20(29)27(2)3/h4-5,8-11H,6-7,12H2,1-3H3.
What are the key properties of 2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 451.33 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 69045617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).