5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one

C24H22N6OS — CID 46897388

IUPAC5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one
SMILESO=c1c2nn(Cc3ccc(-n4cccn4)cc3)c3ccccc3c-2nn1C1CCSCC1
InChIInChI=1S/C24H22N6OS/c31-24-23-22(27-30(24)19-10-14-32-15-11-19)20-4-1-2-5-21(20)29(26-23)16-17-6-8-18(9-7-17)28-13-3-12-25-28/h1-9,12-13,19H,10-11,14-16H2
InChIKeyJNYCILSIAXWXCM-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.00
Rot. Bonds4

About 5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one

5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one (PubChem CID 46897388) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one.

Molecular Properties

Compound Name5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one
PubChem CID46897388
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one
SMILESO=c1c2nn(Cc3ccc(-n4cccn4)cc3)c3ccccc3c-2nn1C1CCSCC1
InChIInChI=1S/C24H22N6OS/c31-24-23-22(27-30(24)19-10-14-32-15-11-19)20-4-1-2-5-21(20)29(26-23)16-17-6-8-18(9-7-17)28-13-3-12-25-28/h1-9,12-13,19H,10-11,14-16H2
InChIKeyJNYCILSIAXWXCM-UHFFFAOYSA-N
XLogP4.00
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-methylphenyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]cinnolin-3-one
CID 46897295
2-piperidin-4-yl-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-3-one
CID 67111534
2-(2,3-difluoro-4-pyridinyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]cinnolin-3-one
CID 46897197
2-(6-fluoro-2-methyl-3-pyridinyl)-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]cinnolin-3-one
CID 46897110
6-chloro-2-[(3R,4R)-3-hydroxyoxan-4-yl]-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]cinnolin-3-one
CID 46896809
ethyl 2-[3-oxo-5-[(4-pyrazol-1-ylphenyl)methyl]pyrazolo[4,3-c]quinolin-2-yl]acetate
CID 131732098
3-[(4-pyrazol-1-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 42092857
(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 63365329
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
(1S,5R)-6-(cyclopropylmethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72864222
4-(aminomethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-one
CID 168660316
4-[(4-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2738459

Frequently Asked Questions

What is the IUPAC name of 5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one?
The IUPAC name of 5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one (CID 46897388) is 5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one.
What is the SMILES notation for 5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one?
The canonical SMILES for 5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one is O=c1c2nn(Cc3ccc(-n4cccn4)cc3)c3ccccc3c-2nn1C1CCSCC1.
What is the InChIKey of 5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one?
The InChIKey is JNYCILSIAXWXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c31-24-23-22(27-30(24)19-10-14-32-15-11-19)20-4-1-2-5-21(20)29(26-23)16-17-6-8-18(9-7-17)28-13-3-12-25-28/h1-9,12-13,19H,10-11,14-16H2.
What are the key properties of 5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one?
5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one has a molecular weight of 442.55 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-pyrazol-1-ylphenyl)methyl]-2-(thian-4-yl)pyrazolo[4,3-c]cinnolin-3-one is sourced from PubChem (CID 46897388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).