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

C28H32FN3O3 — CID 93135665

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(C[C@@H]1CCCO1)C(=O)C1CCC1
InChIInChI=1S/C28H32FN3O3/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/h3-5,10-11,13-16,20,24H,2,6-9,12,17-19H2,1H3/t24-/m0/s1
InChIKeyAVEGBHHKGXLVJM-DEOSSOPVSA-N
MW477.58 g/mol
LogP5.67
Rot. Bonds9

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

N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 93135665) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide
PubChem CID93135665
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(C[C@@H]1CCCO1)C(=O)C1CCC1
InChIInChI=1S/C28H32FN3O3/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/h3-5,10-11,13-16,20,24H,2,6-9,12,17-19H2,1H3/t24-/m0/s1
InChIKeyAVEGBHHKGXLVJM-DEOSSOPVSA-N
XLogP5.67
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135679
N-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135855
N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135645
N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93135643
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135883
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135677
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135881
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 71958815
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135905
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
CID 93136168
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-(furan-2-ylmethyl)cyclobutanecarboxamide
CID 51068632
N-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93135841

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide (CID 93135665) is N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide is CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CN(C[C@@H]1CCCO1)C(=O)C1CCC1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is AVEGBHHKGXLVJM-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32FN3O3/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/h3-5,10-11,13-16,20,24H,2,6-9,12,17-19H2,1H3/t24-/m0/s1.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 477.58 g/mol, XLogP of 5.67, 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-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 93135665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).