1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea

C27H33F2N5O3 — CID 51067984

IUPAC1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
SMILESCCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)CC1c1ccccc1F
InChIInChI=1S/C27H33F2N5O3/c1-2-11-30-27(36)33(13-12-32-14-16-37-17-15-32)19-26(35)34-25(21-8-4-6-10-23(21)29)18-24(31-34)20-7-3-5-9-22(20)28/h3-10,25H,2,11-19H2,1H3,(H,30,36)
InChIKeyOBUXOTFUALFCGI-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.40
Rot. Bonds9

About 1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea

1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea (PubChem CID 51067984) has the molecular formula C27H33F2N5O3 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea.

Molecular Properties

Compound Name1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
PubChem CID51067984
Molecular FormulaC27H33F2N5O3
Molecular Weight513.59 g/mol
Exact Mass513.26
IUPAC Name1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
SMILESCCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)CC1c1ccccc1F
InChIInChI=1S/C27H33F2N5O3/c1-2-11-30-27(36)33(13-12-32-14-16-37-17-15-32)19-26(35)34-25(21-8-4-6-10-23(21)29)18-24(31-34)20-7-3-5-9-22(20)28/h3-10,25H,2,11-19H2,1H3,(H,30,36)
InChIKeyOBUXOTFUALFCGI-UHFFFAOYSA-N
XLogP3.40
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
CID 51067961
3-ethyl-1-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
CID 93132824
3-tert-butyl-1-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
CID 98439392
3-tert-butyl-1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
CID 98439391
1-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98441469
1-[2-[(3R)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98441470
N-[2-[(3S)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopropanecarboxamide
CID 93132756
N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 98439377
1-[2-[(3R)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
CID 98411012
1-[2-[(3R)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
CID 93131833
3-tert-butyl-1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
CID 93130254
1-[2-[(3S)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylurea
CID 93130258

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea?
The IUPAC name of 1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea (CID 51067984) is 1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea.
What is the SMILES notation for 1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea?
The canonical SMILES for 1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea is CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2F)CC1c1ccccc1F.
What is the InChIKey of 1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea?
The InChIKey is OBUXOTFUALFCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O3/c1-2-11-30-27(36)33(13-12-32-14-16-37-17-15-32)19-26(35)34-25(21-8-4-6-10-23(21)29)18-24(31-34)20-7-3-5-9-22(20)28/h3-10,25H,2,11-19H2,1H3,(H,30,36).
What are the key properties of 1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea?
1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea has a molecular weight of 513.59 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)-3-propylurea is sourced from PubChem (CID 51067984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).