5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide

C20H20ClFN4O3 — CID 122640594

IUPAC5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide
SMILESCOCCOc1ccccc1-n1nc(C)c(C(=O)Nc2ccc(Cl)cc2F)c1N
InChIInChI=1S/C20H20ClFN4O3/c1-12-18(20(27)24-15-8-7-13(21)11-14(15)22)19(23)26(25-12)16-5-3-4-6-17(16)29-10-9-28-2/h3-8,11H,9-10,23H2,1-2H3,(H,24,27)
InChIKeyXAAQHXVLLIBCNZ-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.83
Rot. Bonds7

About 5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide

5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide (PubChem CID 122640594) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide
PubChem CID122640594
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide
SMILESCOCCOc1ccccc1-n1nc(C)c(C(=O)Nc2ccc(Cl)cc2F)c1N
InChIInChI=1S/C20H20ClFN4O3/c1-12-18(20(27)24-15-8-7-13(21)11-14(15)22)19(23)26(25-12)16-5-3-4-6-17(16)29-10-9-28-2/h3-8,11H,9-10,23H2,1-2H3,(H,24,27)
InChIKeyXAAQHXVLLIBCNZ-UHFFFAOYSA-N
XLogP3.83
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide (CID 122640594) is 5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide is COCCOc1ccccc1-n1nc(C)c(C(=O)Nc2ccc(Cl)cc2F)c1N.
What is the InChIKey of 5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is XAAQHXVLLIBCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-12-18(20(27)24-15-8-7-13(21)11-14(15)22)19(23)26(25-12)16-5-3-4-6-17(16)29-10-9-28-2/h3-8,11H,9-10,23H2,1-2H3,(H,24,27).
What are the key properties of 5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide?
5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 418.86 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-chloro-2-fluorophenyl)-1-[2-(2-methoxyethoxy)phenyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 122640594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).