1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane

C18H16Cl2N6O3S — CID 158085623

IUPAC1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
SMILESCc1nn([C@@H](C)c2ccc(Cl)c(Cl)c2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12.S
InChIInChI=1S/C18H14Cl2N6O3.H2S/c1-8-14-15(26(24-8)9(2)10-3-4-12(19)13(20)5-10)16(27)23-18(22-14)25-7-11(6-21-25)17(28)29;/h3-7,9H,1-2H3,(H,28,29)(H,22,23,27);1H2/t9-;/m0./s1
InChIKeyFNMBUJPUSJCMNH-FVGYRXGTSA-N
MW467.34 g/mol
LogP3.34
Rot. Bonds4

About 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane

1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane (PubChem CID 158085623) has the molecular formula C18H16Cl2N6O3S and a molecular weight of 467.34 g/mol. Its IUPAC name is 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane.

Molecular Properties

Compound Name1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
PubChem CID158085623
Molecular FormulaC18H16Cl2N6O3S
Molecular Weight467.34 g/mol
Exact Mass466.04
IUPAC Name1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
SMILESCc1nn([C@@H](C)c2ccc(Cl)c(Cl)c2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12.S
InChIInChI=1S/C18H14Cl2N6O3.H2S/c1-8-14-15(26(24-8)9(2)10-3-4-12(19)13(20)5-10)16(27)23-18(22-14)25-7-11(6-21-25)17(28)29;/h3-7,9H,1-2H3,(H,28,29)(H,22,23,27);1H2/t9-;/m0./s1
InChIKeyFNMBUJPUSJCMNH-FVGYRXGTSA-N
XLogP3.34
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane?
The IUPAC name of 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane (CID 158085623) is 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane.
What is the SMILES notation for 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane?
The canonical SMILES for 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane is Cc1nn([C@@H](C)c2ccc(Cl)c(Cl)c2)c2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc12.S.
What is the InChIKey of 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane?
The InChIKey is FNMBUJPUSJCMNH-FVGYRXGTSA-N. The full InChI is InChI=1S/C18H14Cl2N6O3.H2S/c1-8-14-15(26(24-8)9(2)10-3-4-12(19)13(20)5-10)16(27)23-18(22-14)25-7-11(6-21-25)17(28)29;/h3-7,9H,1-2H3,(H,28,29)(H,22,23,27);1H2/t9-;/m0./s1.
What are the key properties of 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane?
1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane has a molecular weight of 467.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane is sourced from PubChem (CID 158085623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).