1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea

C31H33ClFN5O4 — CID 98441704

About 1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea

1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 98441704) has the molecular formula C31H33ClFN5O4 and a molecular weight of 594.09 g/mol. Its IUPAC name is 1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 98441704
• Molecular Formula: C31H33ClFN5O4
• Molecular Weight: 594.09 g/mol
• Exact Mass: 593.22
• IUPAC Name: 1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
• SMILES: COc1ccccc1NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C31H33ClFN5O4/c1-41-29-9-5-4-8-26(29)34-31(40)37(15-14-36-16-18-42-19-17-36)21-30(39)38-28(22-10-12-23(33)13-11-22)20-27(35-38)24-6-2-3-7-25(24)32/h2-13,28H,14-21H2,1H3,(H,34,40)/t28-/m1/s1
• InChIKey: FZMVOUDMMMBDJR-MUUNZHRXSA-N
• XLogP: 5.03
• TPSA: 86.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.09
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea (CID 98441704) is 1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea.

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

The canonical SMILES for 1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea is COc1ccccc1NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccc(F)cc1.

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

The InChIKey is FZMVOUDMMMBDJR-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H33ClFN5O4/c1-41-29-9-5-4-8-26(29)34-31(40)37(15-14-36-16-18-42-19-17-36)21-30(39)38-28(22-10-12-23(33)13-11-22)20-27(35-38)24-6-2-3-7-25(24)32/h2-13,28H,14-21H2,1H3,(H,34,40)/t28-/m1/s1.

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

1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 594.09 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R)-5-(2-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 98441704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).