1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone

C22H21Cl2N3O2 — CID 51861101

IUPAC1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c1C
InChIInChI=1S/C22H21Cl2N3O2/c1-12-22(14(3)28)13(2)27(25-12)11-17(29)10-26-20-6-4-15(23)8-18(20)19-9-16(24)5-7-21(19)26/h4-9,17,29H,10-11H2,1-3H3/t17-/m1/s1
InChIKeyZZEWEECMZDPVRE-QGZVFWFLSA-N
MW430.34 g/mol
LogP5.18
Rot. Bonds5

About 1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone

1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 51861101) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is 1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID51861101
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Name1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c1C
InChIInChI=1S/C22H21Cl2N3O2/c1-12-22(14(3)28)13(2)27(25-12)11-17(29)10-26-20-6-4-15(23)8-18(20)19-9-16(24)5-7-21(19)26/h4-9,17,29H,10-11H2,1-3H3/t17-/m1/s1
InChIKeyZZEWEECMZDPVRE-QGZVFWFLSA-N
XLogP5.18
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,6-dichlorocarbazol-9-yl)-3-(3,5-dimethylpyrazol-1-yl)propan-2-ol
CID 3101122
1-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-4,6-dimethylpyrimidin-2-one
CID 1351145
1-bromo-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 4643646
1-(1-benzyl-5-chloro-2-methylindol-3-yl)ethanone
CID 23552892
(2R)-1-(benzimidazol-1-yl)-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 981301
1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727449
N-[4-[(2S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 973802
(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7371788
1-(tert-butylamino)-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 2802133
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62727450
[(2S)-butan-2-yl]-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]azanium
CID 7478117
(2S)-1-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 99707929

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone (CID 51861101) is 1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone is CC(=O)c1c(C)nn(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c1C.
What is the InChIKey of 1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is ZZEWEECMZDPVRE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-12-22(14(3)28)13(2)27(25-12)11-17(29)10-26-20-6-4-15(23)8-18(20)19-9-16(24)5-7-21(19)26/h4-9,17,29H,10-11H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone?
1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 430.34 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 51861101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).