1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea

C28H33Cl2N5O3 — CID 58851707

About 1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea

1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea (PubChem CID 58851707) has the molecular formula C28H33Cl2N5O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
• PubChem CID: 58851707
• Molecular Formula: C28H33Cl2N5O3
• Molecular Weight: 558.51 g/mol
• Exact Mass: 557.20
• IUPAC Name: 1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
• SMILES: COC[C@H]1CCCN1C(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)cc1
• InChI: InChI=1S/C28H33Cl2N5O3/c1-28(2,3)23-16-24(32-27(37)31-22-9-5-8-21(29)26(22)30)35(33-23)19-12-10-18(11-13-19)15-25(36)34-14-6-7-20(34)17-38-4/h5,8-13,16,20H,6-7,14-15,17H2,1-4H3,(H2,31,32,37)/t20-/m1/s1
• InChIKey: RONHGYDBDQMIGO-HXUWFJFHSA-N
• XLogP: 6.30
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?

The IUPAC name of 1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea (CID 58851707) is 1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?

The canonical SMILES for 1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea is COC[C@H]1CCCN1C(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Cl)c2Cl)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?

The InChIKey is RONHGYDBDQMIGO-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H33Cl2N5O3/c1-28(2,3)23-16-24(32-27(37)31-22-9-5-8-21(29)26(22)30)35(33-23)19-12-10-18(11-13-19)15-25(36)34-14-6-7-20(34)17-38-4/h5,8-13,16,20H,6-7,14-15,17H2,1-4H3,(H2,31,32,37)/t20-/m1/s1.

What are the key properties of 1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea?

1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea has a molecular weight of 558.51 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea is sourced from PubChem (CID 58851707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).