N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide

C23H25ClFN3O3 — CID 51068827

IUPACN-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide
SMILESCCC(=O)N(CCOC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1cccc(F)c1
InChIInChI=1S/C23H25ClFN3O3/c1-4-22(29)27(12-13-30-3)15-21-16(2)26-28(19-10-8-17(24)9-11-19)23(21)31-20-7-5-6-18(25)14-20/h5-11,14H,4,12-13,15H2,1-3H3
InChIKeyIBZHJGXZUNRTFV-UHFFFAOYSA-N
MW445.92 g/mol
LogP5.15
Rot. Bonds9

About N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide

N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide (PubChem CID 51068827) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide
PubChem CID51068827
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC NameN-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide
SMILESCCC(=O)N(CCOC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1cccc(F)c1
InChIInChI=1S/C23H25ClFN3O3/c1-4-22(29)27(12-13-30-3)15-21-16(2)26-28(19-10-8-17(24)9-11-19)23(21)31-20-7-5-6-18(25)14-20/h5-11,14H,4,12-13,15H2,1-3H3
InChIKeyIBZHJGXZUNRTFV-UHFFFAOYSA-N
XLogP5.15
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.92
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide (CID 51068827) is N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide is CCC(=O)N(CCOC)Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1cccc(F)c1.
What is the InChIKey of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is IBZHJGXZUNRTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-4-22(29)27(12-13-30-3)15-21-16(2)26-28(19-10-8-17(24)9-11-19)23(21)31-20-7-5-6-18(25)14-20/h5-11,14H,4,12-13,15H2,1-3H3.
What are the key properties of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide?
N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 445.92 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 51068827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).