4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid

C17H23N3O3 — CID 19496253

IUPAC4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1C(=O)O
InChIInChI=1S/C17H23N3O3/c1-20-14(16(22)23)13(8-19-20)15(21)18-9-17-5-10-2-11(6-17)4-12(3-10)7-17/h8,10-12H,2-7,9H2,1H3,(H,18,21)(H,22,23)
InChIKeyDOIMRAVPEDEGRH-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.06
Rot. Bonds4

About 4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid

4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 19496253) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
PubChem CID19496253
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1C(=O)O
InChIInChI=1S/C17H23N3O3/c1-20-14(16(22)23)13(8-19-20)15(21)18-9-17-5-10-2-11(6-17)4-12(3-10)7-17/h8,10-12H,2-7,9H2,1H3,(H,18,21)(H,22,23)
InChIKeyDOIMRAVPEDEGRH-UHFFFAOYSA-N
XLogP2.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid (CID 19496253) is 4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid is Cn1ncc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1C(=O)O.
What is the InChIKey of 4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is DOIMRAVPEDEGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-20-14(16(22)23)13(8-19-20)15(21)18-9-17-5-10-2-11(6-17)4-12(3-10)7-17/h8,10-12H,2-7,9H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid?
4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19496253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).