N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide

C28H28FN3O3 — CID 51068632

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(Cc1ccco1)C(=O)C1CCC1
InChIInChI=1S/C28H28FN3O3/c1-2-26-25(19-31(18-24-12-7-17-34-24)27(33)20-8-6-9-20)28(35-23-10-4-3-5-11-23)32(30-26)22-15-13-21(29)14-16-22/h3-5,7,10-17,20H,2,6,8-9,18-19H2,1H3
InChIKeyWWXFVWBSQJJCCM-UHFFFAOYSA-N
MW473.55 g/mol
LogP6.29
Rot. Bonds9

About N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide

N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide (PubChem CID 51068632) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide
PubChem CID51068632
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(Cc1ccco1)C(=O)C1CCC1
InChIInChI=1S/C28H28FN3O3/c1-2-26-25(19-31(18-24-12-7-17-34-24)27(33)20-8-6-9-20)28(35-23-10-4-3-5-11-23)32(30-26)22-15-13-21(29)14-16-22/h3-5,7,10-17,20H,2,6,8-9,18-19H2,1H3
InChIKeyWWXFVWBSQJJCCM-UHFFFAOYSA-N
XLogP6.29
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide (CID 51068632) is N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide is CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(Cc1ccco1)C(=O)C1CCC1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide?
The InChIKey is WWXFVWBSQJJCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-2-26-25(19-31(18-24-12-7-17-34-24)27(33)20-8-6-9-20)28(35-23-10-4-3-5-11-23)32(30-26)22-15-13-21(29)14-16-22/h3-5,7,10-17,20H,2,6,8-9,18-19H2,1H3.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide has a molecular weight of 473.55 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide is sourced from PubChem (CID 51068632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).