5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H21N5O2S — CID 43859289

IUPAC5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2cccs2)N(CCCn2ccnc2)C3=O)cc1
InChIInChI=1S/C22H21N5O2S/c1-29-16-7-5-15(6-8-16)19-18-20(25-24-19)22(28)27(21(18)17-4-2-13-30-17)11-3-10-26-12-9-23-14-26/h2,4-9,12-14,21H,3,10-11H2,1H3,(H,24,25)
InChIKeyFKKSFGWLRGZDNQ-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.98
Rot. Bonds7

About 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859289) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43859289
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2cccs2)N(CCCn2ccnc2)C3=O)cc1
InChIInChI=1S/C22H21N5O2S/c1-29-16-7-5-15(6-8-16)19-18-20(25-24-19)22(28)27(21(18)17-4-2-13-30-17)11-3-10-26-12-9-23-14-26/h2,4-9,12-14,21H,3,10-11H2,1H3,(H,24,25)
InChIKeyFKKSFGWLRGZDNQ-UHFFFAOYSA-N
XLogP3.98
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43859289) is 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2cccs2)N(CCCn2ccnc2)C3=O)cc1.
What is the InChIKey of 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is FKKSFGWLRGZDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-29-16-7-5-15(6-8-16)19-18-20(25-24-19)22(28)27(21(18)17-4-2-13-30-17)11-3-10-26-12-9-23-14-26/h2,4-9,12-14,21H,3,10-11H2,1H3,(H,24,25).
What are the key properties of 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 419.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).