N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide

C25H27ClFN3O4 — CID 51068850

IUPACN-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide
SMILESCOCC(=O)N(Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1cccc(F)c1)CC1CCCO1
InChIInChI=1S/C25H27ClFN3O4/c1-17-23(15-29(24(31)16-32-2)14-22-7-4-12-33-22)25(34-21-6-3-5-19(27)13-21)30(28-17)20-10-8-18(26)9-11-20/h3,5-6,8-11,13,22H,4,7,12,14-16H2,1-2H3
InChIKeyQSNNCKHGTLRODR-UHFFFAOYSA-N
MW487.96 g/mol
LogP4.92
Rot. Bonds9

About N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide

N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 51068850) has the molecular formula C25H27ClFN3O4 and a molecular weight of 487.96 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide
PubChem CID51068850
Molecular FormulaC25H27ClFN3O4
Molecular Weight487.96 g/mol
Exact Mass487.17
IUPAC NameN-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide
SMILESCOCC(=O)N(Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1cccc(F)c1)CC1CCCO1
InChIInChI=1S/C25H27ClFN3O4/c1-17-23(15-29(24(31)16-32-2)14-22-7-4-12-33-22)25(34-21-6-3-5-19(27)13-21)30(28-17)20-10-8-18(26)9-11-20/h3,5-6,8-11,13,22H,4,7,12,14-16H2,1-2H3
InChIKeyQSNNCKHGTLRODR-UHFFFAOYSA-N
XLogP4.92
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide (CID 51068850) is N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide is COCC(=O)N(Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1cccc(F)c1)CC1CCCO1.
What is the InChIKey of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is QSNNCKHGTLRODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O4/c1-17-23(15-29(24(31)16-32-2)14-22-7-4-12-33-22)25(34-21-6-3-5-19(27)13-21)30(28-17)20-10-8-18(26)9-11-20/h3,5-6,8-11,13,22H,4,7,12,14-16H2,1-2H3.
What are the key properties of N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide?
N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 487.96 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 51068850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).