N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide

C21H20N4O3S — CID 91892682

IUPACN-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide
SMILESCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C)s4)ccn3n2)cc1
InChIInChI=1S/C21H20N4O3S/c1-14-3-8-19(29-14)20(26)22-9-10-24-11-12-25-18(21(24)27)13-17(23-25)15-4-6-16(28-2)7-5-15/h3-8,11-13H,9-10H2,1-2H3,(H,22,26)
InChIKeyTXIQMQDUMULWIX-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.97
Rot. Bonds6

About N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide

N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide (PubChem CID 91892682) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide
PubChem CID91892682
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide
SMILESCOc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C)s4)ccn3n2)cc1
InChIInChI=1S/C21H20N4O3S/c1-14-3-8-19(29-14)20(26)22-9-10-24-11-12-25-18(21(24)27)13-17(23-25)15-4-6-16(28-2)7-5-15/h3-8,11-13H,9-10H2,1-2H3,(H,22,26)
InChIKeyTXIQMQDUMULWIX-UHFFFAOYSA-N
XLogP2.97
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide (CID 91892682) is N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide is COc1ccc(-c2cc3c(=O)n(CCNC(=O)c4ccc(C)s4)ccn3n2)cc1.
What is the InChIKey of N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide?
The InChIKey is TXIQMQDUMULWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14-3-8-19(29-14)20(26)22-9-10-24-11-12-25-18(21(24)27)13-17(23-25)15-4-6-16(28-2)7-5-15/h3-8,11-13H,9-10H2,1-2H3,(H,22,26).
What are the key properties of N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide?
N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 91892682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).