1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea

C27H32F2N4O3 — CID 93136380

IUPAC1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
SMILESCCCNC(=O)N(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H]1CCCO1
InChIInChI=1S/C27H32F2N4O3/c1-3-14-30-27(34)32(17-21-11-8-15-35-21)18-22-24(4-2)31-33(20-9-6-5-7-10-20)26(22)36-25-13-12-19(28)16-23(25)29/h5-7,9-10,12-13,16,21H,3-4,8,11,14-15,17-18H2,1-2H3,(H,30,34)/t21-/m0/s1
InChIKeyDZKCOQLDYDIZPZ-NRFANRHFSA-N
MW498.57 g/mol
LogP5.61
Rot. Bonds10

About 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea

1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea (PubChem CID 93136380) has the molecular formula C27H32F2N4O3 and a molecular weight of 498.57 g/mol. Its IUPAC name is 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea.

Molecular Properties

Compound Name1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
PubChem CID93136380
Molecular FormulaC27H32F2N4O3
Molecular Weight498.57 g/mol
Exact Mass498.24
IUPAC Name1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
SMILESCCCNC(=O)N(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H]1CCCO1
InChIInChI=1S/C27H32F2N4O3/c1-3-14-30-27(34)32(17-21-11-8-15-35-21)18-22-24(4-2)31-33(20-9-6-5-7-10-20)26(22)36-25-13-12-19(28)16-23(25)29/h5-7,9-10,12-13,16,21H,3-4,8,11,14-15,17-18H2,1-2H3,(H,30,34)/t21-/m0/s1
InChIKeyDZKCOQLDYDIZPZ-NRFANRHFSA-N
XLogP5.61
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea
CID 93135718
N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46140392
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
CID 93136168
3-ethyl-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136156
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135862
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-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135883
N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136325
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-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135905
N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93135940
N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide
CID 93135931

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea?
The IUPAC name of 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea (CID 93136380) is 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea.
What is the SMILES notation for 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea?
The canonical SMILES for 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea is CCCNC(=O)N(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H]1CCCO1.
What is the InChIKey of 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea?
The InChIKey is DZKCOQLDYDIZPZ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32F2N4O3/c1-3-14-30-27(34)32(17-21-11-8-15-35-21)18-22-24(4-2)31-33(20-9-6-5-7-10-20)26(22)36-25-13-12-19(28)16-23(25)29/h5-7,9-10,12-13,16,21H,3-4,8,11,14-15,17-18H2,1-2H3,(H,30,34)/t21-/m0/s1.
What are the key properties of 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea?
1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea has a molecular weight of 498.57 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea is sourced from PubChem (CID 93136380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).