[4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone

C19H27ClN4O — CID 4576838

IUPAC[4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(Cl)c1C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H27ClN4O/c1-22-17(16(20)12-21-22)18(25)23-2-4-24(5-3-23)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,2-11H2,1H3
InChIKeyXCYAFTVIJHRRCD-UHFFFAOYSA-N
MW362.91 g/mol
LogP2.80
Rot. Bonds2

About [4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone

[4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone (PubChem CID 4576838) has the molecular formula C19H27ClN4O and a molecular weight of 362.91 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
PubChem CID4576838
Molecular FormulaC19H27ClN4O
Molecular Weight362.91 g/mol
Exact Mass362.19
IUPAC Name[4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(Cl)c1C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H27ClN4O/c1-22-17(16(20)12-21-22)18(25)23-2-4-24(5-3-23)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,2-11H2,1H3
InChIKeyXCYAFTVIJHRRCD-UHFFFAOYSA-N
XLogP2.80
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone (CID 4576838) is [4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone is Cn1ncc(Cl)c1C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone?
The InChIKey is XCYAFTVIJHRRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O/c1-22-17(16(20)12-21-22)18(25)23-2-4-24(5-3-23)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,2-11H2,1H3.
What are the key properties of [4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone?
[4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone has a molecular weight of 362.91 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)piperazin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 4576838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).