N-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide

C16H22ClN3O — CID 17026814

IUPACN-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Cl)c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn1C
InChIInChI=1S/C16H22ClN3O/c1-9-13(17)14(19-20(9)2)15(21)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h10-12H,3-8H2,1-2H3,(H,18,21)
InChIKeyCLBCLJGGIYMFKB-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.08
Rot. Bonds2

About N-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide

N-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 17026814) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is N-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide
PubChem CID17026814
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC NameN-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Cl)c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn1C
InChIInChI=1S/C16H22ClN3O/c1-9-13(17)14(19-20(9)2)15(21)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h10-12H,3-8H2,1-2H3,(H,18,21)
InChIKeyCLBCLJGGIYMFKB-UHFFFAOYSA-N
XLogP3.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide (CID 17026814) is N-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide is Cc1c(Cl)c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn1C.
What is the InChIKey of N-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is CLBCLJGGIYMFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-9-13(17)14(19-20(9)2)15(21)18-16-6-10-3-11(7-16)5-12(4-10)8-16/h10-12H,3-8H2,1-2H3,(H,18,21).
What are the key properties of N-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide?
N-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 307.82 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-chloro-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 17026814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).