3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C24H23N5O2S — CID 58365468

IUPAC3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cn1
InChIInChI=1S/C24H23N5O2S/c1-24(2,3)21-18-19(27-28-21)23(30)29(20(18)16-6-5-10-25-22(16)31-4)17-8-7-14(12-26-17)15-9-11-32-13-15/h5-13,20H,1-4H3,(H,27,28)
InChIKeyHBNSFXDJZJODHG-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.98
Rot. Bonds4

About 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365468) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365468
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cn1
InChIInChI=1S/C24H23N5O2S/c1-24(2,3)21-18-19(27-28-21)23(30)29(20(18)16-6-5-10-25-22(16)31-4)17-8-7-14(12-26-17)15-9-11-32-13-15/h5-13,20H,1-4H3,(H,27,28)
InChIKeyHBNSFXDJZJODHG-UHFFFAOYSA-N
XLogP4.98
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365468) is 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccsc2)cn1.
What is the InChIKey of 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is HBNSFXDJZJODHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-24(2,3)21-18-19(27-28-21)23(30)29(20(18)16-6-5-10-25-22(16)31-4)17-8-7-14(12-26-17)15-9-11-32-13-15/h5-13,20H,1-4H3,(H,27,28).
What are the key properties of 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 445.55 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(5-thiophen-3-yl-2-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).