1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea

C28H35FN4O3 — CID 93136225

IUPAC1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H]1CCCO1
InChIInChI=1S/C28H35FN4O3/c1-19(2)26-23(18-32(28(34)30-20(3)4)17-22-13-10-16-35-22)27(36-25-15-9-8-14-24(25)29)33(31-26)21-11-6-5-7-12-21/h5-9,11-12,14-15,19-20,22H,10,13,16-18H2,1-4H3,(H,30,34)/t22-/m1/s1
InChIKeyVIYTXEDDNQKOPB-JOCHJYFZSA-N
MW494.61 g/mol
LogP6.03
Rot. Bonds9

About 1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 93136225) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is 1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID93136225
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H]1CCCO1
InChIInChI=1S/C28H35FN4O3/c1-19(2)26-23(18-32(28(34)30-20(3)4)17-22-13-10-16-35-22)27(36-25-15-9-8-14-24(25)29)33(31-26)21-11-6-5-7-12-21/h5-9,11-12,14-15,19-20,22H,10,13,16-18H2,1-4H3,(H,30,34)/t22-/m1/s1
InChIKeyVIYTXEDDNQKOPB-JOCHJYFZSA-N
XLogP6.03
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea with MolForge

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Related Compounds

1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 71958630
4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98406122
N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide
CID 51069250
1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea
CID 71958647
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136212
3-ethyl-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136156
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136392
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135881
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135862
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136209
N-[[5-(dimethylamino)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 51068605
1-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propylurea
CID 93136380

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 93136225) is 1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C[C@H]1CCCO1.
What is the InChIKey of 1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is VIYTXEDDNQKOPB-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-19(2)26-23(18-32(28(34)30-20(3)4)17-22-13-10-16-35-22)27(36-25-15-9-8-14-24(25)29)33(31-26)21-11-6-5-7-12-21/h5-9,11-12,14-15,19-20,22H,10,13,16-18H2,1-4H3,(H,30,34)/t22-/m1/s1.
What are the key properties of 1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 494.61 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 93136225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).