4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

C22H25N7OS — CID 91909479

IUPAC4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESCCn1cnnc1-c1nn(C)c2c1CN(C(=O)CCCc1nc3ccccc3s1)CC2
InChIInChI=1S/C22H25N7OS/c1-3-28-14-23-25-22(28)21-15-13-29(12-11-17(15)27(2)26-21)20(30)10-6-9-19-24-16-7-4-5-8-18(16)31-19/h4-5,7-8,14H,3,6,9-13H2,1-2H3
InChIKeyNOKVROUIWXYHNU-UHFFFAOYSA-N
MW435.56 g/mol
LogP3.22
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (PubChem CID 91909479) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
PubChem CID91909479
Molecular FormulaC22H25N7OS
Molecular Weight435.56 g/mol
Exact Mass435.18
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
SMILESCCn1cnnc1-c1nn(C)c2c1CN(C(=O)CCCc1nc3ccccc3s1)CC2
InChIInChI=1S/C22H25N7OS/c1-3-28-14-23-25-22(28)21-15-13-29(12-11-17(15)27(2)26-21)20(30)10-6-9-19-24-16-7-4-5-8-18(16)31-19/h4-5,7-8,14H,3,6,9-13H2,1-2H3
InChIKeyNOKVROUIWXYHNU-UHFFFAOYSA-N
XLogP3.22
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one (CID 91909479) is 4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is CCn1cnnc1-c1nn(C)c2c1CN(C(=O)CCCc1nc3ccccc3s1)CC2.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
The InChIKey is NOKVROUIWXYHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS/c1-3-28-14-23-25-22(28)21-15-13-29(12-11-17(15)27(2)26-21)20(30)10-6-9-19-24-16-7-4-5-8-18(16)31-19/h4-5,7-8,14H,3,6,9-13H2,1-2H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one?
4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one has a molecular weight of 435.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-[3-(4-ethyl-1,2,4-triazol-3-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 91909479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).