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

C14H14BrClN4O2 — CID 163235615

IUPAC(6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1c(Cl)cccc1Nc1c(Br)nn2c1C(=O)N[C@@H](C)C2
InChIInChI=1S/C14H14BrClN4O2/c1-7-6-20-11(14(21)17-7)10(13(15)19-20)18-9-5-3-4-8(16)12(9)22-2/h3-5,7,18H,6H2,1-2H3,(H,17,21)/t7-/m0/s1
InChIKeyRGNFAPRPXHQEOF-ZETCQYMHSA-N
MW385.65 g/mol
LogP3.18
Rot. Bonds3

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

(6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 163235615) has the molecular formula C14H14BrClN4O2 and a molecular weight of 385.65 g/mol. Its IUPAC name is (6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID163235615
Molecular FormulaC14H14BrClN4O2
Molecular Weight385.65 g/mol
Exact Mass384.00
IUPAC Name(6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1c(Cl)cccc1Nc1c(Br)nn2c1C(=O)N[C@@H](C)C2
InChIInChI=1S/C14H14BrClN4O2/c1-7-6-20-11(14(21)17-7)10(13(15)19-20)18-9-5-3-4-8(16)12(9)22-2/h3-5,7,18H,6H2,1-2H3,(H,17,21)/t7-/m0/s1
InChIKeyRGNFAPRPXHQEOF-ZETCQYMHSA-N
XLogP3.18
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.65
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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
3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxyethoxy)-4-pyridinyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 163235425
(7S)-3-(3-chloro-2-methoxyanilino)-7-methyl-2-(1H-pyrazolo[4,3-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 163235635
(7S)-3-(3-chloro-2-methoxyanilino)-7-methyl-2-([1,2]thiazolo[4,5-b]pyridin-7-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 163235486
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-chloro-2-methoxy-N-phenylaniline
CID 171920172
3-chloro-N-cyclopentyl-2-methoxyaniline
CID 115884195
3-(2-chloroanilino)-4-methoxycyclobut-3-ene-1,2-dione
CID 87433156
3-(3-chloro-2-methoxyanilino)-2-[3-(1,4-dioxan-2-ylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 166781662
1-[(3-chloro-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077688
3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(2R,5R)-5-methylpyrrolidin-2-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163224670

Frequently Asked Questions

What is the IUPAC name of (6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 163235615) is (6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is COc1c(Cl)cccc1Nc1c(Br)nn2c1C(=O)N[C@@H](C)C2.
What is the InChIKey of (6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is RGNFAPRPXHQEOF-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H14BrClN4O2/c1-7-6-20-11(14(21)17-7)10(13(15)19-20)18-9-5-3-4-8(16)12(9)22-2/h3-5,7,18H,6H2,1-2H3,(H,17,21)/t7-/m0/s1.
What are the key properties of (6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
(6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 385.65 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-bromo-3-(3-chloro-2-methoxyanilino)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 163235615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).