(2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one

C24H26N4O — CID 142965808

IUPAC(2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one
SMILESCCCc1c(C(=O)[C@@H](C)C(C)c2ccc3cn[nH]c3c2)cnn1-c1ccccc1
InChIInChI=1S/C24H26N4O/c1-4-8-23-21(15-26-28(23)20-9-6-5-7-10-20)24(29)17(3)16(2)18-11-12-19-14-25-27-22(19)13-18/h5-7,9-17H,4,8H2,1-3H3,(H,25,27)/t16?,17-/m0/s1
InChIKeyWOYQMXDDQVUQIU-DJNXLDHESA-N
MW386.50 g/mol
LogP5.32
Rot. Bonds7

About (2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one

(2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one (PubChem CID 142965808) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is (2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one
PubChem CID142965808
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name(2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one
SMILESCCCc1c(C(=O)[C@@H](C)C(C)c2ccc3cn[nH]c3c2)cnn1-c1ccccc1
InChIInChI=1S/C24H26N4O/c1-4-8-23-21(15-26-28(23)20-9-6-5-7-10-20)24(29)17(3)16(2)18-11-12-19-14-25-27-22(19)13-18/h5-7,9-17H,4,8H2,1-3H3,(H,25,27)/t16?,17-/m0/s1
InChIKeyWOYQMXDDQVUQIU-DJNXLDHESA-N
XLogP5.32
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one?
The IUPAC name of (2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one (CID 142965808) is (2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one.
What is the SMILES notation for (2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one?
The canonical SMILES for (2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one is CCCc1c(C(=O)[C@@H](C)C(C)c2ccc3cn[nH]c3c2)cnn1-c1ccccc1.
What is the InChIKey of (2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one?
The InChIKey is WOYQMXDDQVUQIU-DJNXLDHESA-N. The full InChI is InChI=1S/C24H26N4O/c1-4-8-23-21(15-26-28(23)20-9-6-5-7-10-20)24(29)17(3)16(2)18-11-12-19-14-25-27-22(19)13-18/h5-7,9-17H,4,8H2,1-3H3,(H,25,27)/t16?,17-/m0/s1.
What are the key properties of (2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one?
(2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one has a molecular weight of 386.50 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indazol-6-yl)-2-methyl-1-(1-phenyl-5-propylpyrazol-4-yl)butan-1-one is sourced from PubChem (CID 142965808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).