1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea

C28H34F2N4O4 — CID 93135718

IUPAC1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea
SMILESCCCNC(=O)N(Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccc(F)cc1F)C[C@H]1CCCO1
InChIInChI=1S/C28H34F2N4O4/c1-4-14-31-28(35)33(17-22-7-6-15-37-22)18-23-25(5-2)32-34(20-9-11-21(36-3)12-10-20)27(23)38-26-13-8-19(29)16-24(26)30/h8-13,16,22H,4-7,14-15,17-18H2,1-3H3,(H,31,35)/t22-/m1/s1
InChIKeyFODGQMYJOGWORV-JOCHJYFZSA-N
MW528.60 g/mol
LogP5.61
Rot. Bonds11

About 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea

1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea (PubChem CID 93135718) has the molecular formula C28H34F2N4O4 and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea.

Molecular Properties

Compound Name1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea
PubChem CID93135718
Molecular FormulaC28H34F2N4O4
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea
SMILESCCCNC(=O)N(Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccc(F)cc1F)C[C@H]1CCCO1
InChIInChI=1S/C28H34F2N4O4/c1-4-14-31-28(35)33(17-22-7-6-15-37-22)18-23-25(5-2)32-34(20-9-11-21(36-3)12-10-20)27(23)38-26-13-8-19(29)16-24(26)30/h8-13,16,22H,4-7,14-15,17-18H2,1-3H3,(H,31,35)/t22-/m1/s1
InChIKeyFODGQMYJOGWORV-JOCHJYFZSA-N
XLogP5.61
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
CID 93136380
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
CID 93136168
N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46140392
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-(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-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136325
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-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-propan-2-ylcyclobutanecarboxamide
CID 51068613
N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)acetamide
CID 51066691
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 71958815

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea?
The IUPAC name of 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea (CID 93135718) is 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea.
What is the SMILES notation for 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea?
The canonical SMILES for 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea is CCCNC(=O)N(Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccc(F)cc1F)C[C@H]1CCCO1.
What is the InChIKey of 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea?
The InChIKey is FODGQMYJOGWORV-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H34F2N4O4/c1-4-14-31-28(35)33(17-22-7-6-15-37-22)18-23-25(5-2)32-34(20-9-11-21(36-3)12-10-20)27(23)38-26-13-8-19(29)16-24(26)30/h8-13,16,22H,4-7,14-15,17-18H2,1-3H3,(H,31,35)/t22-/m1/s1.
What are the key properties of 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea?
1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea has a molecular weight of 528.60 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea is sourced from PubChem (CID 93135718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).