6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one

C21H29N5O — CID 71171290

IUPAC6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one
SMILESCCC(C)c1cc(NC2CCCC(Cc3ccc4c(=O)[nH][nH]c4c3)C2)n[nH]1
InChIInChI=1S/C21H29N5O/c1-3-13(2)18-12-20(25-23-18)22-16-6-4-5-14(10-16)9-15-7-8-17-19(11-15)24-26-21(17)27/h7-8,11-14,16H,3-6,9-10H2,1-2H3,(H2,22,23,25)(H2,24,26,27)
InChIKeyJXFSBYWSUPDZGW-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.31
Rot. Bonds6

About 6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one

6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one (PubChem CID 71171290) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one
PubChem CID71171290
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one
SMILESCCC(C)c1cc(NC2CCCC(Cc3ccc4c(=O)[nH][nH]c4c3)C2)n[nH]1
InChIInChI=1S/C21H29N5O/c1-3-13(2)18-12-20(25-23-18)22-16-6-4-5-14(10-16)9-15-7-8-17-19(11-15)24-26-21(17)27/h7-8,11-14,16H,3-6,9-10H2,1-2H3,(H2,22,23,25)(H2,24,26,27)
InChIKeyJXFSBYWSUPDZGW-UHFFFAOYSA-N
XLogP4.31
TPSA89.36 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one (CID 71171290) is 6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one is CCC(C)c1cc(NC2CCCC(Cc3ccc4c(=O)[nH][nH]c4c3)C2)n[nH]1.
What is the InChIKey of 6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one?
The InChIKey is JXFSBYWSUPDZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-3-13(2)18-12-20(25-23-18)22-16-6-4-5-14(10-16)9-15-7-8-17-19(11-15)24-26-21(17)27/h7-8,11-14,16H,3-6,9-10H2,1-2H3,(H2,22,23,25)(H2,24,26,27).
What are the key properties of 6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one?
6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one has a molecular weight of 367.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[(5-butan-2-yl-1H-pyrazol-3-yl)amino]cyclohexyl]methyl]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 71171290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).