(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one

C23H28N4O2 — CID 149130042

IUPAC(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESCc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C4CCC4)c3)cc2nn1C
InChIInChI=1S/C23H28N4O2/c1-14-23-21(25-26(14)3)10-17(18-12-24-27(13-18)19-5-4-6-19)11-22(23)29-15(2)16-7-8-20(28)9-16/h10-13,15-16,19H,4-9H2,1-3H3/t15-,16+/m1/s1
InChIKeyRCFIXHJUGCZTNR-CVEARBPZSA-N
MW392.50 g/mol
LogP4.61
Rot. Bonds5

About (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 149130042) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID149130042
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESCc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C4CCC4)c3)cc2nn1C
InChIInChI=1S/C23H28N4O2/c1-14-23-21(25-26(14)3)10-17(18-12-24-27(13-18)19-5-4-6-19)11-22(23)29-15(2)16-7-8-20(28)9-16/h10-13,15-16,19H,4-9H2,1-3H3/t15-,16+/m1/s1
InChIKeyRCFIXHJUGCZTNR-CVEARBPZSA-N
XLogP4.61
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one (CID 149130042) is (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one is Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C4CCC4)c3)cc2nn1C.
What is the InChIKey of (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is RCFIXHJUGCZTNR-CVEARBPZSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-14-23-21(25-26(14)3)10-17(18-12-24-27(13-18)19-5-4-6-19)11-22(23)29-15(2)16-7-8-20(28)9-16/h10-13,15-16,19H,4-9H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 392.50 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 149130042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).