[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone

C16H26N4O2 — CID 95334365

IUPAC[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
SMILESCn1cc([C@@H]2C[C@@H]2C(=O)N2CCN(CC(C)(C)O)CC2)cn1
InChIInChI=1S/C16H26N4O2/c1-16(2,22)11-19-4-6-20(7-5-19)15(21)14-8-13(14)12-9-17-18(3)10-12/h9-10,13-14,22H,4-8,11H2,1-3H3/t13-,14-/m0/s1
InChIKeyZBRQCBHYTWMNIG-KBPBESRZSA-N
MW306.41 g/mol
LogP0.44
Rot. Bonds4

About [4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone

[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone (PubChem CID 95334365) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
PubChem CID95334365
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
SMILESCn1cc([C@@H]2C[C@@H]2C(=O)N2CCN(CC(C)(C)O)CC2)cn1
InChIInChI=1S/C16H26N4O2/c1-16(2,22)11-19-4-6-20(7-5-19)15(21)14-8-13(14)12-9-17-18(3)10-12/h9-10,13-14,22H,4-8,11H2,1-3H3/t13-,14-/m0/s1
InChIKeyZBRQCBHYTWMNIG-KBPBESRZSA-N
XLogP0.44
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone with MolForge

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Related Compounds

[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95334362
[2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 56820079
[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95590694
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95585732
[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590682
(4-cyclopentylpiperazin-1-yl)-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590738
(4-cyclopentylpiperazin-1-yl)-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590740
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 95585896
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95613800
[4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120939808
N,N-diethyl-4-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]piperazine-1-sulfonamide
CID 95342421
[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1R,2R)-2-(2-methoxyphenyl)cyclopropyl]methanone
CID 95345802

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The IUPAC name of [4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone (CID 95334365) is [4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone.
What is the SMILES notation for [4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The canonical SMILES for [4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone is Cn1cc([C@@H]2C[C@@H]2C(=O)N2CCN(CC(C)(C)O)CC2)cn1.
What is the InChIKey of [4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The InChIKey is ZBRQCBHYTWMNIG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-16(2,22)11-19-4-6-20(7-5-19)15(21)14-8-13(14)12-9-17-18(3)10-12/h9-10,13-14,22H,4-8,11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of [4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone has a molecular weight of 306.41 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone is sourced from PubChem (CID 95334365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).