[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone

C24H22N6OS — CID 52917318

IUPAC[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1CC2CN(c3nccc(-c4cn[nH]c4)n3)CC2C1
InChIInChI=1S/C24H22N6OS/c31-23(20-5-2-1-4-19(20)22-6-3-9-32-22)29-12-17-14-30(15-18(17)13-29)24-25-8-7-21(28-24)16-10-26-27-11-16/h1-11,17-18H,12-15H2,(H,26,27)
InChIKeyMIEKLHFLBFABFC-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.80
Rot. Bonds4

About [2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone

[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 52917318) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is [2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID52917318
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1CC2CN(c3nccc(-c4cn[nH]c4)n3)CC2C1
InChIInChI=1S/C24H22N6OS/c31-23(20-5-2-1-4-19(20)22-6-3-9-32-22)29-12-17-14-30(15-18(17)13-29)24-25-8-7-21(28-24)16-10-26-27-11-16/h1-11,17-18H,12-15H2,(H,26,27)
InChIKeyMIEKLHFLBFABFC-UHFFFAOYSA-N
XLogP3.80
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone (CID 52917318) is [2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone is O=C(c1ccccc1-c1cccs1)N1CC2CN(c3nccc(-c4cn[nH]c4)n3)CC2C1.
What is the InChIKey of [2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is MIEKLHFLBFABFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c31-23(20-5-2-1-4-19(20)22-6-3-9-32-22)29-12-17-14-30(15-18(17)13-29)24-25-8-7-21(28-24)16-10-26-27-11-16/h1-11,17-18H,12-15H2,(H,26,27).
What are the key properties of [2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone?
[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone has a molecular weight of 442.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 52917318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).