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

C26H33FN4O4 — CID 83284603

IUPAC3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(=O)N1N=C(c2cccc(OC)c2)CC1c1ccccc1F)C(=O)NC(C)(C)C
InChIInChI=1S/C26H33FN4O4/c1-26(2,3)28-25(33)30(13-14-34-4)17-24(32)31-23(20-11-6-7-12-21(20)27)16-22(29-31)18-9-8-10-19(15-18)35-5/h6-12,15,23H,13-14,16-17H2,1-5H3,(H,28,33)
InChIKeyHZHKETFQJFLJQC-UHFFFAOYSA-N
MW484.57 g/mol
LogP3.97
Rot. Bonds8

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

3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea (PubChem CID 83284603) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
PubChem CID83284603
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Name3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(=O)N1N=C(c2cccc(OC)c2)CC1c1ccccc1F)C(=O)NC(C)(C)C
InChIInChI=1S/C26H33FN4O4/c1-26(2,3)28-25(33)30(13-14-34-4)17-24(32)31-23(20-11-6-7-12-21(20)27)16-22(29-31)18-9-8-10-19(15-18)35-5/h6-12,15,23H,13-14,16-17H2,1-5H3,(H,28,33)
InChIKeyHZHKETFQJFLJQC-UHFFFAOYSA-N
XLogP3.97
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-1-(2-methoxyethyl)-1-[2-[3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
CID 71959344
1-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-propan-2-ylurea
CID 93133928
N-[2-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 93133411
N-[2-[(3S)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 93133400
N-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 51068023
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-[(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 93133397
N-[2-[(3S)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 93133402
2-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93133659
3-tert-butyl-1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea
CID 93131752
1-[2-[(3R)-3-(2-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-(2-methoxyethyl)urea
CID 93133952
1-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea
CID 93132483

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea (CID 83284603) is 3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea is COCCN(CC(=O)N1N=C(c2cccc(OC)c2)CC1c1ccccc1F)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
The InChIKey is HZHKETFQJFLJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-26(2,3)28-25(33)30(13-14-34-4)17-24(32)31-23(20-11-6-7-12-21(20)27)16-22(29-31)18-9-8-10-19(15-18)35-5/h6-12,15,23H,13-14,16-17H2,1-5H3,(H,28,33).
What are the key properties of 3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea?
3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea has a molecular weight of 484.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-[3-(2-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 83284603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).