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

C18H18N6O3S — CID 158534357

IUPAC1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
SMILESCc1cccc([C@H](C)n2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)c1.S
InChIInChI=1S/C18H16N6O3.H2S/c1-10-4-3-5-12(6-10)11(2)24-15-14(8-20-24)21-18(22-16(15)25)23-9-13(7-19-23)17(26)27;/h3-9,11H,1-2H3,(H,26,27)(H,21,22,25);1H2/t11-;/m0./s1
InChIKeyHNTMLPZZMOCUMF-MERQFXBCSA-N
MW398.45 g/mol
LogP2.03
Rot. Bonds4

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

1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane (PubChem CID 158534357) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane.

Molecular Properties

Compound Name1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
PubChem CID158534357
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
SMILESCc1cccc([C@H](C)n2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)c1.S
InChIInChI=1S/C18H16N6O3.H2S/c1-10-4-3-5-12(6-10)11(2)24-15-14(8-20-24)21-18(22-16(15)25)23-9-13(7-19-23)17(26)27;/h3-9,11H,1-2H3,(H,26,27)(H,21,22,25);1H2/t11-;/m0./s1
InChIKeyHNTMLPZZMOCUMF-MERQFXBCSA-N
XLogP2.03
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane?
The IUPAC name of 1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane (CID 158534357) is 1-[1-[(1S)-1-(3-methylphenyl)ethyl]-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-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane?
The canonical SMILES for 1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane is Cc1cccc([C@H](C)n2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)c1.S.
What is the InChIKey of 1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane?
The InChIKey is HNTMLPZZMOCUMF-MERQFXBCSA-N. The full InChI is InChI=1S/C18H16N6O3.H2S/c1-10-4-3-5-12(6-10)11(2)24-15-14(8-20-24)21-18(22-16(15)25)23-9-13(7-19-23)17(26)27;/h3-9,11H,1-2H3,(H,26,27)(H,21,22,25);1H2/t11-;/m0./s1.
What are the key properties of 1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane?
1-[1-[(1S)-1-(3-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane has a molecular weight of 398.45 g/mol, XLogP of 2.03, 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-methylphenyl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane is sourced from PubChem (CID 158534357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).