1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane

C24H22N6O4S — CID 161179210

IUPAC1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
SMILESCOc1ccccc1-c1ccc([C@H](C)n2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1.S
InChIInChI=1S/C24H20N6O4.H2S/c1-14(15-7-9-16(10-8-15)18-5-3-4-6-20(18)34-2)30-21-19(12-26-30)27-24(28-22(21)31)29-13-17(11-25-29)23(32)33;/h3-14H,1-2H3,(H,32,33)(H,27,28,31);1H2/t14-;/m0./s1
InChIKeyUSFIUJWNJWYNMF-UQKRIMTDSA-N
MW490.55 g/mol
LogP3.40
Rot. Bonds6

About 1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane

1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane (PubChem CID 161179210) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is 1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane.

Molecular Properties

Compound Name1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
PubChem CID161179210
Molecular FormulaC24H22N6O4S
Molecular Weight490.55 g/mol
Exact Mass490.14
IUPAC Name1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane
SMILESCOc1ccccc1-c1ccc([C@H](C)n2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1.S
InChIInChI=1S/C24H20N6O4.H2S/c1-14(15-7-9-16(10-8-15)18-5-3-4-6-20(18)34-2)30-21-19(12-26-30)27-24(28-22(21)31)29-13-17(11-25-29)23(32)33;/h3-14H,1-2H3,(H,32,33)(H,27,28,31);1H2/t14-;/m0./s1
InChIKeyUSFIUJWNJWYNMF-UQKRIMTDSA-N
XLogP3.40
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane?
The IUPAC name of 1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane (CID 161179210) is 1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]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-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane?
The canonical SMILES for 1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane is COc1ccccc1-c1ccc([C@H](C)n2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)cc1.S.
What is the InChIKey of 1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane?
The InChIKey is USFIUJWNJWYNMF-UQKRIMTDSA-N. The full InChI is InChI=1S/C24H20N6O4.H2S/c1-14(15-7-9-16(10-8-15)18-5-3-4-6-20(18)34-2)30-21-19(12-26-30)27-24(28-22(21)31)29-13-17(11-25-29)23(32)33;/h3-14H,1-2H3,(H,32,33)(H,27,28,31);1H2/t14-;/m0./s1.
What are the key properties of 1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane?
1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane has a molecular weight of 490.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S)-1-[4-(2-methoxyphenyl)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid;sulfane is sourced from PubChem (CID 161179210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).