2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole

C23H23N9S — CID 172585331

IUPAC2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole
SMILESCn1cc(-c2cn3ncc(N4CCN(c5nnc(Cc6ccccc6)s5)CC4)c3cn2)cn1
InChIInChI=1S/C23H23N9S/c1-29-15-18(12-25-29)19-16-32-21(13-24-19)20(14-26-32)30-7-9-31(10-8-30)23-28-27-22(33-23)11-17-5-3-2-4-6-17/h2-6,12-16H,7-11H2,1H3
InChIKeyUDEGXHJZQAWSQD-UHFFFAOYSA-N
MW457.57 g/mol
LogP2.90
Rot. Bonds5

About 2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole

2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole (PubChem CID 172585331) has the molecular formula C23H23N9S and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole
PubChem CID172585331
Molecular FormulaC23H23N9S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole
SMILESCn1cc(-c2cn3ncc(N4CCN(c5nnc(Cc6ccccc6)s5)CC4)c3cn2)cn1
InChIInChI=1S/C23H23N9S/c1-29-15-18(12-25-29)19-16-32-21(13-24-19)20(14-26-32)30-7-9-31(10-8-30)23-28-27-22(33-23)11-17-5-3-2-4-6-17/h2-6,12-16H,7-11H2,1H3
InChIKeyUDEGXHJZQAWSQD-UHFFFAOYSA-N
XLogP2.90
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(1,4-diazepan-1-yl)-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine
CID 172585149
2-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 133466280
2-benzyl-5-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3,4-thiadiazole
CID 167871302
4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(2-methoxyethyl)piperazin-2-one
CID 75503280
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032839
[4-(5-benzyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499216
[1-(5-benzyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133451403
1-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazin-1-yl]-3-phenylbutan-1-one
CID 172585301
2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133466273
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-N-methylbenzenesulfonamide
CID 133457533
2-benzyl-5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 133452049
2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole
CID 133452104

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole (CID 172585331) is 2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole is Cn1cc(-c2cn3ncc(N4CCN(c5nnc(Cc6ccccc6)s5)CC4)c3cn2)cn1.
What is the InChIKey of 2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole?
The InChIKey is UDEGXHJZQAWSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9S/c1-29-15-18(12-25-29)19-16-32-21(13-24-19)20(14-26-32)30-7-9-31(10-8-30)23-28-27-22(33-23)11-17-5-3-2-4-6-17/h2-6,12-16H,7-11H2,1H3.
What are the key properties of 2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole?
2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole has a molecular weight of 457.57 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 172585331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).