3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C21H22ClN5O4 — CID 163235425

IUPAC3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOCCOc1cnccc1-c1nn2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2
InChIInChI=1S/C21H22ClN5O4/c1-29-10-11-31-16-12-23-7-6-13(16)17-18(19-21(28)24-8-9-27(19)26-17)25-15-5-3-4-14(22)20(15)30-2/h3-7,12,25H,8-11H2,1-2H3,(H,24,28)
InChIKeyTXQRGAXMIYYOMX-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.12
Rot. Bonds8

About 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 163235425) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID163235425
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOCCOc1cnccc1-c1nn2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2
InChIInChI=1S/C21H22ClN5O4/c1-29-10-11-31-16-12-23-7-6-13(16)17-18(19-21(28)24-8-9-27(19)26-17)25-15-5-3-4-14(22)20(15)30-2/h3-7,12,25H,8-11H2,1-2H3,(H,24,28)
InChIKeyTXQRGAXMIYYOMX-UHFFFAOYSA-N
XLogP3.12
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-2-methoxyanilino)-2-pyridin-4-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 163235466
N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl]-1,7-naphthyridin-6-yl]prop-2-enamide
CID 163235614
3-(3-chloro-2-methoxyanilino)-2-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 163235472
tert-butyl N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate
CID 163298561
(E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 163298548
3-(3-chloro-2-methoxyanilino)-2-[3-[2-(dimethylamino)ethoxy]-4-pyridinyl]-6,6-dimethyl-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 167071166
3-(3-chloro-2-methoxyanilino)-2-[3-[[(2R)-2-methyl-1-prop-2-enoylazetidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163223830
3-(3-chloro-2-methoxyanilino)-2-[3-[(2-methyl-1-prop-2-enoylazetidin-2-yl)methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163223663
3-(3-chloro-2-methoxyanilino)-2-[3-[[(2S)-1-prop-2-enoylpiperidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163224230
3-(3-chloro-2-methoxyanilino)-2-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163224759
3-(3-chloro-2-methoxyanilino)-2-[3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 155246129
3-(3-chloro-2-methoxyanilino)-2-(3-methyl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;ethane
CID 163224470

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 163235425) is 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is COCCOc1cnccc1-c1nn2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2.
What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is TXQRGAXMIYYOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-29-10-11-31-16-12-23-7-6-13(16)17-18(19-21(28)24-8-9-27(19)26-17)25-15-5-3-4-14(22)20(15)30-2/h3-7,12,25H,8-11H2,1-2H3,(H,24,28).
What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 443.89 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 163235425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).