3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea

C24H29FN4O3 — CID 51067979

IUPAC3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea
SMILESCOc1ccc(C2CC(c3ccccc3F)=NN2C(=O)CN(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H29FN4O3/c1-24(2,3)26-23(31)28(4)15-22(30)29-21(16-10-12-17(32-5)13-11-16)14-20(27-29)18-8-6-7-9-19(18)25/h6-13,21H,14-15H2,1-5H3,(H,26,31)
InChIKeyKZSPMESYLAAJIB-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.95
Rot. Bonds5

About 3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea

3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea (PubChem CID 51067979) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea.

Molecular Properties

Compound Name3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea
PubChem CID51067979
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Name3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea
SMILESCOc1ccc(C2CC(c3ccccc3F)=NN2C(=O)CN(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H29FN4O3/c1-24(2,3)26-23(31)28(4)15-22(30)29-21(16-10-12-17(32-5)13-11-16)14-20(27-29)18-8-6-7-9-19(18)25/h6-13,21H,14-15H2,1-5H3,(H,26,31)
InChIKeyKZSPMESYLAAJIB-UHFFFAOYSA-N
XLogP3.95
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-methylurea
CID 93132491
3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 83288267
1-[2-[(3S)-5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93133150
1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 93134075
N-[2-[(3S)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133110
3-tert-butyl-1-[2-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93134070
N-[2-[3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 51067969
N-[2-[(3S)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93132314
2-(4-ethylpiperazin-1-yl)-1-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029908
1-[2-[(3S)-5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98361308
N-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 93132575
N-[2-[(3R)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93132671

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea?
The IUPAC name of 3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea (CID 51067979) is 3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea.
What is the SMILES notation for 3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea?
The canonical SMILES for 3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea is COc1ccc(C2CC(c3ccccc3F)=NN2C(=O)CN(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of 3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea?
The InChIKey is KZSPMESYLAAJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-24(2,3)26-23(31)28(4)15-22(30)29-21(16-10-12-17(32-5)13-11-16)14-20(27-29)18-8-6-7-9-19(18)25/h6-13,21H,14-15H2,1-5H3,(H,26,31).
What are the key properties of 3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea?
3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea has a molecular weight of 440.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea is sourced from PubChem (CID 51067979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).