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

C27H33FN4O3 — CID 93136168

IUPAC1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
SMILESCCCNC(=O)N(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C27H33FN4O3/c1-3-16-29-27(33)31(18-23-11-8-17-34-23)19-24-25(4-2)30-32(21-9-6-5-7-10-21)26(24)35-22-14-12-20(28)13-15-22/h5-7,9-10,12-15,23H,3-4,8,11,16-19H2,1-2H3,(H,29,33)/t23-/m0/s1
InChIKeyAVKIVSCBSGYQRD-QHCPKHFHSA-N
MW480.58 g/mol
LogP5.47
Rot. Bonds10

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

1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea (PubChem CID 93136168) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea.

Molecular Properties

Compound Name1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
PubChem CID93136168
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
SMILESCCCNC(=O)N(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C27H33FN4O3/c1-3-16-29-27(33)31(18-23-11-8-17-34-23)19-24-25(4-2)30-32(21-9-6-5-7-10-21)26(24)35-22-14-12-20(28)13-15-22/h5-7,9-10,12-15,23H,3-4,8,11,16-19H2,1-2H3,(H,29,33)/t23-/m0/s1
InChIKeyAVKIVSCBSGYQRD-QHCPKHFHSA-N
XLogP5.47
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135883
1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
CID 93136380
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-[[5-(2,4-difluorophenoxy)-3-ethyl-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea
CID 93135718
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-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-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135862
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-phenoxy-1-phenylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135855

Frequently Asked Questions

What is the IUPAC name of 1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea?
The IUPAC name of 1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea (CID 93136168) is 1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea.
What is the SMILES notation for 1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea?
The canonical SMILES for 1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea is CCCNC(=O)N(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1.
What is the InChIKey of 1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea?
The InChIKey is AVKIVSCBSGYQRD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-3-16-29-27(33)31(18-23-11-8-17-34-23)19-24-25(4-2)30-32(21-9-6-5-7-10-21)26(24)35-22-14-12-20(28)13-15-22/h5-7,9-10,12-15,23H,3-4,8,11,16-19H2,1-2H3,(H,29,33)/t23-/m0/s1.
What are the key properties of 1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea?
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea has a molecular weight of 480.58 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea is sourced from PubChem (CID 93136168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).