6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C11H12ClN5OS — CID 24907702

IUPAC6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1[nH]ncc1Cl)CC2
InChIInChI=1S/C11H12ClN5OS/c12-7-3-13-16-9(7)5-17-2-1-8-6(4-17)10(18)15-11(19)14-8/h3H,1-2,4-5H2,(H,13,16)(H2,14,15,18,19)
InChIKeyDWWROQGWSBUOMK-UHFFFAOYSA-N
MW297.77 g/mol
LogP1.37
Rot. Bonds2

About 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24907702) has the molecular formula C11H12ClN5OS and a molecular weight of 297.77 g/mol. Its IUPAC name is 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24907702
Molecular FormulaC11H12ClN5OS
Molecular Weight297.77 g/mol
Exact Mass297.05
IUPAC Name6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1[nH]ncc1Cl)CC2
InChIInChI=1S/C11H12ClN5OS/c12-7-3-13-16-9(7)5-17-2-1-8-6(4-17)10(18)15-11(19)14-8/h3H,1-2,4-5H2,(H,13,16)(H2,14,15,18,19)
InChIKeyDWWROQGWSBUOMK-UHFFFAOYSA-N
XLogP1.37
TPSA80.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24907702) is 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1[nH]ncc1Cl)CC2.
What is the InChIKey of 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DWWROQGWSBUOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5OS/c12-7-3-13-16-9(7)5-17-2-1-8-6(4-17)10(18)15-11(19)14-8/h3H,1-2,4-5H2,(H,13,16)(H2,14,15,18,19).
What are the key properties of 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 297.77 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-1H-pyrazol-5-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24907702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).