tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate

C24H39N5O3 — CID 167265773

IUPACtert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)N1CCN(c2cc(C3CC3)n(C3CCN(C(=O)OC(C)(C)C)CC3)n2)C(C)(C)C1
InChIInChI=1S/C24H39N5O3/c1-17(30)27-13-14-28(24(5,6)16-27)21-15-20(18-7-8-18)29(25-21)19-9-11-26(12-10-19)22(31)32-23(2,3)4/h15,18-19H,7-14,16H2,1-6H3
InChIKeySWQFTLYBSIHEMW-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167265773) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID167265773
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC Nametert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)N1CCN(c2cc(C3CC3)n(C3CCN(C(=O)OC(C)(C)C)CC3)n2)C(C)(C)C1
InChIInChI=1S/C24H39N5O3/c1-17(30)27-13-14-28(24(5,6)16-27)21-15-20(18-7-8-18)29(25-21)19-9-11-26(12-10-19)22(31)32-23(2,3)4/h15,18-19H,7-14,16H2,1-6H3
InChIKeySWQFTLYBSIHEMW-UHFFFAOYSA-N
XLogP3.78
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[3-[(4R)-4-(hydroxymethyl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166543395
tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265058
tert-butyl 4-[3-(4,4-diethoxy-2,2-dimethylpiperidin-1-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265121
tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167266333
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167264997
tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543652
tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265962
tert-butyl 4-(3-hydroxy-3-methylazetidin-1-yl)piperidine-1-carboxylate
CID 163284820
tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166542724
tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167760470
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-[(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate (CID 167265773) is tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate is CC(=O)N1CCN(c2cc(C3CC3)n(C3CCN(C(=O)OC(C)(C)C)CC3)n2)C(C)(C)C1.
What is the InChIKey of tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is SWQFTLYBSIHEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-17(30)27-13-14-28(24(5,6)16-27)21-15-20(18-7-8-18)29(25-21)19-9-11-26(12-10-19)22(31)32-23(2,3)4/h15,18-19H,7-14,16H2,1-6H3.
What are the key properties of tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 445.61 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167265773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).