1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

C21H22F2N4O3 — CID 55701836

IUPAC1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCc1c(NC(=O)NC(C)c2cccc(OC(F)F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22F2N4O3/c1-13(15-8-7-11-17(12-15)30-20(22)23)24-21(29)25-18-14(2)26(3)27(19(18)28)16-9-5-4-6-10-16/h4-13,20H,1-3H3,(H2,24,25,29)
InChIKeyHUDZKIQQEXLSFN-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.97
Rot. Bonds6

About 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (PubChem CID 55701836) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
PubChem CID55701836
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea
SMILESCc1c(NC(=O)NC(C)c2cccc(OC(F)F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22F2N4O3/c1-13(15-8-7-11-17(12-15)30-20(22)23)24-21(29)25-18-14(2)26(3)27(19(18)28)16-9-5-4-6-10-16/h4-13,20H,1-3H3,(H2,24,25,29)
InChIKeyHUDZKIQQEXLSFN-UHFFFAOYSA-N
XLogP3.97
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1S)-2-methyl-1-phenylpropyl]urea
CID 51943952
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide
CID 1045739
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 51943947
(2S)-2-(4-chloro-3-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 1271175
2-(4-benzhydrylpiperazin-1-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 648425
1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(2-hydroxyethyl)urea
CID 110894255
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-naphthalen-1-ylurea
CID 981859
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-propan-2-ylphenoxy)propanamide
CID 94019271
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methoxyphenoxy)propanamide
CID 1283770
2-(2-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 3606208

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The IUPAC name of 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea (CID 55701836) is 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The canonical SMILES for 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is Cc1c(NC(=O)NC(C)c2cccc(OC(F)F)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
The InChIKey is HUDZKIQQEXLSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-13(15-8-7-11-17(12-15)30-20(22)23)24-21(29)25-18-14(2)26(3)27(19(18)28)16-9-5-4-6-10-16/h4-13,20H,1-3H3,(H2,24,25,29).
What are the key properties of 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea?
1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea has a molecular weight of 416.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea is sourced from PubChem (CID 55701836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).