1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea

C24H29FN4O2 — CID 51069865

IUPAC1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea
SMILESCCCNC(=O)N(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C(C)C
InChIInChI=1S/C24H29FN4O2/c1-5-14-26-24(30)29(17(2)3)16-21-22(18-10-7-6-8-11-18)27-28(4)23(21)31-20-13-9-12-19(25)15-20/h6-13,15,17H,5,14,16H2,1-4H3,(H,26,30)
InChIKeySDXYRIVHDWDWKM-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.35
Rot. Bonds8

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

1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea (PubChem CID 51069865) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea.

Molecular Properties

Compound Name1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea
PubChem CID51069865
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea
SMILESCCCNC(=O)N(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C(C)C
InChIInChI=1S/C24H29FN4O2/c1-5-14-26-24(30)29(17(2)3)16-21-22(18-10-7-6-8-11-18)27-28(4)23(21)31-20-13-9-12-19(25)15-20/h6-13,15,17H,5,14,16H2,1-4H3,(H,26,30)
InChIKeySDXYRIVHDWDWKM-UHFFFAOYSA-N
XLogP5.35
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-propan-2-ylthiophene-2-carboxamide
CID 51069208
1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol
CID 46026455
1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol
CID 46025462
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 46026524
(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 93219333
N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
CID 51069802
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 46026518
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
CID 46028400
(2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
CID 93223015
N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 51069810
1-[(2S)-butan-2-yl]-3-ethyl-1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]urea
CID 93136484
3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 51069150

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea?
The IUPAC name of 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea (CID 51069865) is 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea.
What is the SMILES notation for 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea?
The canonical SMILES for 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea is CCCNC(=O)N(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C(C)C.
What is the InChIKey of 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea?
The InChIKey is SDXYRIVHDWDWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-5-14-26-24(30)29(17(2)3)16-21-22(18-10-7-6-8-11-18)27-28(4)23(21)31-20-13-9-12-19(25)15-20/h6-13,15,17H,5,14,16H2,1-4H3,(H,26,30).
What are the key properties of 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea?
1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea has a molecular weight of 424.52 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-propan-2-yl-3-propylurea is sourced from PubChem (CID 51069865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).