[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone

C18H30N4O2 — CID 72868463

IUPAC[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1ncc(C(=O)N2CCN([C@H]3CCCC[C@@H]3O)CC2)c1C
InChIInChI=1S/C18H30N4O2/c1-3-8-22-14(2)15(13-19-22)18(24)21-11-9-20(10-12-21)16-6-4-5-7-17(16)23/h13,16-17,23H,3-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyADAHLBHPAVVNPE-IRXDYDNUSA-N
MW334.46 g/mol
LogP1.66
Rot. Bonds4

About [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone

[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone (PubChem CID 72868463) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
PubChem CID72868463
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1ncc(C(=O)N2CCN([C@H]3CCCC[C@@H]3O)CC2)c1C
InChIInChI=1S/C18H30N4O2/c1-3-8-22-14(2)15(13-19-22)18(24)21-11-9-20(10-12-21)16-6-4-5-7-17(16)23/h13,16-17,23H,3-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyADAHLBHPAVVNPE-IRXDYDNUSA-N
XLogP1.66
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
The IUPAC name of [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone (CID 72868463) is [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone is CCCn1ncc(C(=O)N2CCN([C@H]3CCCC[C@@H]3O)CC2)c1C.
What is the InChIKey of [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
The InChIKey is ADAHLBHPAVVNPE-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-3-8-22-14(2)15(13-19-22)18(24)21-11-9-20(10-12-21)16-6-4-5-7-17(16)23/h13,16-17,23H,3-12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone?
[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone has a molecular weight of 334.46 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 72868463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).