1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea

C31H29ClFN5O4 — CID 4232636

IUPAC1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea
SMILESCCCCOc1ccc(N2C(=O)CC(N(C(=O)Nc3cccc(Cl)c3)c3cnn(Cc4ccc(F)cc4)c3)C2=O)cc1
InChIInChI=1S/C31H29ClFN5O4/c1-2-3-15-42-27-13-11-25(12-14-27)38-29(39)17-28(30(38)40)37(31(41)35-24-6-4-5-22(32)16-24)26-18-34-36(20-26)19-21-7-9-23(33)10-8-21/h4-14,16,18,20,28H,2-3,15,17,19H2,1H3,(H,35,41)
InChIKeyMVCPHMMLGTYZEP-UHFFFAOYSA-N
MW590.06 g/mol
LogP6.27
Rot. Bonds10

About 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea

1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea (PubChem CID 4232636) has the molecular formula C31H29ClFN5O4 and a molecular weight of 590.06 g/mol. Its IUPAC name is 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea
PubChem CID4232636
Molecular FormulaC31H29ClFN5O4
Molecular Weight590.06 g/mol
Exact Mass589.19
IUPAC Name1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea
SMILESCCCCOc1ccc(N2C(=O)CC(N(C(=O)Nc3cccc(Cl)c3)c3cnn(Cc4ccc(F)cc4)c3)C2=O)cc1
InChIInChI=1S/C31H29ClFN5O4/c1-2-3-15-42-27-13-11-25(12-14-27)38-29(39)17-28(30(38)40)37(31(41)35-24-6-4-5-22(32)16-24)26-18-34-36(20-26)19-21-7-9-23(33)10-8-21/h4-14,16,18,20,28H,2-3,15,17,19H2,1H3,(H,35,41)
InChIKeyMVCPHMMLGTYZEP-UHFFFAOYSA-N
XLogP6.27
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.06
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea?
The IUPAC name of 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea (CID 4232636) is 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea.
What is the SMILES notation for 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea?
The canonical SMILES for 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea is CCCCOc1ccc(N2C(=O)CC(N(C(=O)Nc3cccc(Cl)c3)c3cnn(Cc4ccc(F)cc4)c3)C2=O)cc1.
What is the InChIKey of 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea?
The InChIKey is MVCPHMMLGTYZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O4/c1-2-3-15-42-27-13-11-25(12-14-27)38-29(39)17-28(30(38)40)37(31(41)35-24-6-4-5-22(32)16-24)26-18-34-36(20-26)19-21-7-9-23(33)10-8-21/h4-14,16,18,20,28H,2-3,15,17,19H2,1H3,(H,35,41).
What are the key properties of 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea?
1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea has a molecular weight of 590.06 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(3-chlorophenyl)-1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea is sourced from PubChem (CID 4232636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).