1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one

C28H41N5O2 — CID 55915693

IUPAC1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCN(C(=O)CCC4CCCCC4)CC3)c12
InChIInChI=1S/C28H41N5O2/c1-19-25-22(18-23(21-11-12-21)29-26(25)33(30-19)28(2,3)4)27(35)32-16-14-31(15-17-32)24(34)13-10-20-8-6-5-7-9-20/h18,20-21H,5-17H2,1-4H3
InChIKeyYPOSYNPCYCJNFL-UHFFFAOYSA-N
MW479.67 g/mol
LogP5.02
Rot. Bonds5

About 1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one

1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one (PubChem CID 55915693) has the molecular formula C28H41N5O2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
PubChem CID55915693
Molecular FormulaC28H41N5O2
Molecular Weight479.67 g/mol
Exact Mass479.33
IUPAC Name1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
SMILESCc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCN(C(=O)CCC4CCCCC4)CC3)c12
InChIInChI=1S/C28H41N5O2/c1-19-25-22(18-23(21-11-12-21)29-26(25)33(30-19)28(2,3)4)27(35)32-16-14-31(15-17-32)24(34)13-10-20-8-6-5-7-9-20/h18,20-21H,5-17H2,1-4H3
InChIKeyYPOSYNPCYCJNFL-UHFFFAOYSA-N
XLogP5.02
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one (CID 55915693) is 1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one is Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCN(C(=O)CCC4CCCCC4)CC3)c12.
What is the InChIKey of 1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one?
The InChIKey is YPOSYNPCYCJNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O2/c1-19-25-22(18-23(21-11-12-21)29-26(25)33(30-19)28(2,3)4)27(35)32-16-14-31(15-17-32)24(34)13-10-20-8-6-5-7-9-20/h18,20-21H,5-17H2,1-4H3.
What are the key properties of 1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one?
1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one has a molecular weight of 479.67 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 55915693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).