2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid

C29H28N4O4 — CID 129257861

IUPAC2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid
SMILESCC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)N(CC(=O)O)CC4)cc2)cc1
InChIInChI=1S/C29H28N4O4/c1-19(2)21-5-3-20(4-6-21)18-37-24-9-7-22(8-10-24)26-27(23-11-13-30-14-12-23)31-33-16-15-32(17-25(34)35)29(36)28(26)33/h3-14,19H,15-18H2,1-2H3,(H,34,35)
InChIKeyJQKSQAQVNFOEFX-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.85
Rot. Bonds8

About 2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid

2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid (PubChem CID 129257861) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid
PubChem CID129257861
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid
SMILESCC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)N(CC(=O)O)CC4)cc2)cc1
InChIInChI=1S/C29H28N4O4/c1-19(2)21-5-3-20(4-6-21)18-37-24-9-7-22(8-10-24)26-27(23-11-13-30-14-12-23)31-33-16-15-32(17-25(34)35)29(36)28(26)33/h3-14,19H,15-18H2,1-2H3,(H,34,35)
InChIKeyJQKSQAQVNFOEFX-UHFFFAOYSA-N
XLogP4.85
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,3-dihydroxypropyl)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408013
ethane;5-methyl-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 144930548
tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118408001
5-(2-hydroxyethyl)-3-[4-[[4-(1-hydroxypropan-2-yl)phenyl]methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408122
3-[4-[(4-butan-2-ylphenyl)methoxy]phenyl]-5-(2-hydroxyethyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408190
3-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-(2-hydroxypropyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408333
5-(2-hydroxyethyl)-3-[4-[(3-hydroxy-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408298
3-[7-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-6-pyridin-4-yl-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]propan-1-amine
CID 118407865
5-(2-hydroxyethyl)-2-pyridin-4-yl-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408324
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-pyridin-4-yl-3-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 140792111
[7-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-6-pyridin-4-yl-2,3-dihydro-1H-imidazo[2,1-e]pyrazol-2-yl]methanol
CID 136962021
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[4-[(2,6-difluoro-4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 140792082

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid?
The IUPAC name of 2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid (CID 129257861) is 2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid is CC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)nn4c3C(=O)N(CC(=O)O)CC4)cc2)cc1.
What is the InChIKey of 2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid?
The InChIKey is JQKSQAQVNFOEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-19(2)21-5-3-20(4-6-21)18-37-24-9-7-22(8-10-24)26-27(23-11-13-30-14-12-23)31-33-16-15-32(17-25(34)35)29(36)28(26)33/h3-14,19H,15-18H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid?
2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid has a molecular weight of 496.57 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid is sourced from PubChem (CID 129257861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).