1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone

C17H17Cl2N5O2 — CID 169197185

IUPAC1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone
SMILESC[C@H]1c2c3c(-c4ccn(C)n4)cc(Cl)c(Cl)c3nn2CCN1C(=O)CO
InChIInChI=1S/C17H17Cl2N5O2/c1-9-17-14-10(12-3-4-22(2)20-12)7-11(18)15(19)16(14)21-24(17)6-5-23(9)13(26)8-25/h3-4,7,9,25H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyBFHUDOVPFCSWQQ-VIFPVBQESA-N
MW394.26 g/mol
LogP2.64
Rot. Bonds2

About 1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone

1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone (PubChem CID 169197185) has the molecular formula C17H17Cl2N5O2 and a molecular weight of 394.26 g/mol. Its IUPAC name is 1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone
PubChem CID169197185
Molecular FormulaC17H17Cl2N5O2
Molecular Weight394.26 g/mol
Exact Mass393.08
IUPAC Name1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone
SMILESC[C@H]1c2c3c(-c4ccn(C)n4)cc(Cl)c(Cl)c3nn2CCN1C(=O)CO
InChIInChI=1S/C17H17Cl2N5O2/c1-9-17-14-10(12-3-4-22(2)20-12)7-11(18)15(19)16(14)21-24(17)6-5-23(9)13(26)8-25/h3-4,7,9,25H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyBFHUDOVPFCSWQQ-VIFPVBQESA-N
XLogP2.64
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(7,8-dichloro-1-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl)-2-hydroxyethanone
CID 169197006
1-[(1R)-6,7-dichloro-1-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227269
2-amino-1-[(1S)-7,8-dichloro-1-methyl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]ethanone
CID 169197222
1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridin-2-yl]-2-hydroxyethanone
CID 169147824
2-cyclopropyl-1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
CID 170103203
1-[(1S)-6,7-dichloro-1-methyl-9-(2-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 174168405
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide;hydrochloride
CID 166630457
1-[6,7-dichloro-5-methyl-9-(1-methylpyrazol-3-yl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-4-iodobutan-1-one
CID 169147886
1-[(1S)-6,7-dichloro-1-methyl-9-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 174168396
2-chloro-4-(1-methylpyrazol-3-yl)benzoic acid
CID 10889933
2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid
CID 142642830
1-[7-chloro-6-(2,2-difluoroethoxy)-5-methyl-9-(1-propylpyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 155117349

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone (CID 169197185) is 1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone is C[C@H]1c2c3c(-c4ccn(C)n4)cc(Cl)c(Cl)c3nn2CCN1C(=O)CO.
What is the InChIKey of 1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone?
The InChIKey is BFHUDOVPFCSWQQ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17Cl2N5O2/c1-9-17-14-10(12-3-4-22(2)20-12)7-11(18)15(19)16(14)21-24(17)6-5-23(9)13(26)8-25/h3-4,7,9,25H,5-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone?
1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone has a molecular weight of 394.26 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-7,8-dichloro-1-methyl-10-(1-methylpyrazol-3-yl)-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 169197185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).