N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide

C21H33N5O — CID 19293590

IUPACN-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide
SMILESCc1nn(C)cc1CN1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H33N5O/c1-15-19(13-24(2)23-15)14-25-3-5-26(6-4-25)20(27)22-21-10-16-7-17(11-21)9-18(8-16)12-21/h13,16-18H,3-12,14H2,1-2H3,(H,22,27)
InChIKeyXZUFHRBLISZMBG-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.52
Rot. Bonds3

About N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide

N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide (PubChem CID 19293590) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide
PubChem CID19293590
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC NameN-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide
SMILESCc1nn(C)cc1CN1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H33N5O/c1-15-19(13-24(2)23-15)14-25-3-5-26(6-4-25)20(27)22-21-10-16-7-17(11-21)9-18(8-16)12-21/h13,16-18H,3-12,14H2,1-2H3,(H,22,27)
InChIKeyXZUFHRBLISZMBG-UHFFFAOYSA-N
XLogP2.52
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide (CID 19293590) is N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide is Cc1nn(C)cc1CN1CCN(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
The InChIKey is XZUFHRBLISZMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-15-19(13-24(2)23-15)14-25-3-5-26(6-4-25)20(27)22-21-10-16-7-17(11-21)9-18(8-16)12-21/h13,16-18H,3-12,14H2,1-2H3,(H,22,27).
What are the key properties of N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 19293590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).