2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid

C19H17N5O3S — CID 59723169

IUPAC2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1
InChIInChI=1S/C19H17N5O3S/c25-17(26)11-28-10-12-1-3-13(4-2-12)18-20-6-5-14(22-18)15-9-16-19(27)21-7-8-24(16)23-15/h1-6,9H,7-8,10-11H2,(H,21,27)(H,25,26)
InChIKeyPTWRDXCJIAASGD-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.07
Rot. Bonds6

About 2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid

2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid (PubChem CID 59723169) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid
PubChem CID59723169
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1
InChIInChI=1S/C19H17N5O3S/c25-17(26)11-28-10-12-1-3-13(4-2-12)18-20-6-5-14(22-18)15-9-16-19(27)21-7-8-24(16)23-15/h1-6,9H,7-8,10-11H2,(H,21,27)(H,25,26)
InChIKeyPTWRDXCJIAASGD-UHFFFAOYSA-N
XLogP2.07
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]propanoic acid
CID 59723129
2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723505
2-[2-[4-(4-sulfanylbenzoyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723113
2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723461
2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723149
2-[2-(3,5-dichloro-4-hydroxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 135973010
N-[2-ethyl-4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]acetamide
CID 59723530
2-[2-[2-fluoro-5-(hydroxymethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723027
2-[2-(3-methylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723271
2-[2-(4-ethoxy-3-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723575
2-[2-(3-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723576
(2S)-2-amino-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-3-phenylpropanoic acid
CID 69274375

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid (CID 59723169) is 2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid is O=C(O)CSCc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1.
What is the InChIKey of 2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid?
The InChIKey is PTWRDXCJIAASGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c25-17(26)11-28-10-12-1-3-13(4-2-12)18-20-6-5-14(22-18)15-9-16-19(27)21-7-8-24(16)23-15/h1-6,9H,7-8,10-11H2,(H,21,27)(H,25,26).
What are the key properties of 2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid?
2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid has a molecular weight of 395.44 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 59723169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).