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

C23H27ClN4O3 — CID 93129579

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

1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea (PubChem CID 93129579) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
• PubChem CID: 93129579
• Molecular Formula: C23H27ClN4O3
• Molecular Weight: 442.95 g/mol
• Exact Mass: 442.18
• IUPAC Name: 1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
• SMILES: COc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CNC(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C23H27ClN4O3/c1-23(2,3)26-22(30)25-14-21(29)28-20(15-9-11-16(31-4)12-10-15)13-19(27-28)17-7-5-6-8-18(17)24/h5-12,20H,13-14H2,1-4H3,(H2,25,26,30)/t20-/m1/s1
• InChIKey: QWSBJLXSJWLXED-HXUWFJFHSA-N
• XLogP: 4.12
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.95
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?

The IUPAC name of 1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea (CID 93129579) is 1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea.

What is the SMILES notation for 1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?

The canonical SMILES for 1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea is COc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)CNC(=O)NC(C)(C)C)cc1.

What is the InChIKey of 1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?

The InChIKey is QWSBJLXSJWLXED-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-23(2,3)26-22(30)25-14-21(29)28-20(15-9-11-16(31-4)12-10-15)13-19(27-28)17-7-5-6-8-18(17)24/h5-12,20H,13-14H2,1-4H3,(H2,25,26,30)/t20-/m1/s1.

What are the key properties of 1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?

1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea has a molecular weight of 442.95 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea is sourced from PubChem (CID 93129579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).