[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea

C25H23N5O2S — CID 58365361

IUPAC[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1NC(N)=O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C25H23N5O2S/c1-14(2)21-20-22(29-28-21)24(31)30(17-9-7-15(8-10-17)16-11-12-33-13-16)23(20)18-5-3-4-6-19(18)27-25(26)32/h3-14,23H,1-2H3,(H,28,29)(H3,26,27,32)
InChIKeyRFNCKXSIOPEZIU-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.50
Rot. Bonds5

About [2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea

[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea (PubChem CID 58365361) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is [2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea.

Molecular Properties

Compound Name[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea
PubChem CID58365361
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1NC(N)=O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C25H23N5O2S/c1-14(2)21-20-22(29-28-21)24(31)30(17-9-7-15(8-10-17)16-11-12-33-13-16)23(20)18-5-3-4-6-19(18)27-25(26)32/h3-14,23H,1-2H3,(H,28,29)(H3,26,27,32)
InChIKeyRFNCKXSIOPEZIU-UHFFFAOYSA-N
XLogP5.50
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea?
The IUPAC name of [2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea (CID 58365361) is [2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea.
What is the SMILES notation for [2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea?
The canonical SMILES for [2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea is CC(C)c1[nH]nc2c1C(c1ccccc1NC(N)=O)N(c1ccc(-c3ccsc3)cc1)C2=O.
What is the InChIKey of [2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea?
The InChIKey is RFNCKXSIOPEZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-14(2)21-20-22(29-28-21)24(31)30(17-9-7-15(8-10-17)16-11-12-33-13-16)23(20)18-5-3-4-6-19(18)27-25(26)32/h3-14,23H,1-2H3,(H,28,29)(H3,26,27,32).
What are the key properties of [2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea?
[2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea has a molecular weight of 457.56 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]phenyl]urea is sourced from PubChem (CID 58365361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).