N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide

C28H32FN3O3 — CID 93135643

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2cccc(C)c2)c1CN(C[C@@H]1CCCO1)C(=O)C1CC1
InChIInChI=1S/C28H32FN3O3/c1-3-26-25(18-31(27(33)20-9-10-20)17-24-8-5-15-34-24)28(35-23-7-4-6-19(2)16-23)32(30-26)22-13-11-21(29)12-14-22/h4,6-7,11-14,16,20,24H,3,5,8-10,15,17-18H2,1-2H3/t24-/m0/s1
InChIKeySMDAFMJYWFBQII-DEOSSOPVSA-N
MW477.58 g/mol
LogP5.59
Rot. Bonds9

About N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide

N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 93135643) 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-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
PubChem CID93135643
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2cccc(C)c2)c1CN(C[C@@H]1CCCO1)C(=O)C1CC1
InChIInChI=1S/C28H32FN3O3/c1-3-26-25(18-31(27(33)20-9-10-20)17-24-8-5-15-34-24)28(35-23-7-4-6-19(2)16-23)32(30-26)22-13-11-21(29)12-14-22/h4,6-7,11-14,16,20,24H,3,5,8-10,15,17-18H2,1-2H3/t24-/m0/s1
InChIKeySMDAFMJYWFBQII-DEOSSOPVSA-N
XLogP5.59
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 ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide
CID 93135665
N-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135679
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-phenoxy-1-phenylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135855
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]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135883
N-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93136337
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]-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-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135862

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide (CID 93135643) is N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide is CCc1nn(-c2ccc(F)cc2)c(Oc2cccc(C)c2)c1CN(C[C@@H]1CCCO1)C(=O)C1CC1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is SMDAFMJYWFBQII-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-3-26-25(18-31(27(33)20-9-10-20)17-24-8-5-15-34-24)28(35-23-7-4-6-19(2)16-23)32(30-26)22-13-11-21(29)12-14-22/h4,6-7,11-14,16,20,24H,3,5,8-10,15,17-18H2,1-2H3/t24-/m0/s1.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 477.58 g/mol, XLogP of 5.59, 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-(3-methylphenoxy)pyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 93135643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).