3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid

C17H23N3O3 — CID 19498248

IUPAC3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H23N3O3/c1-20-8-13(16(22)23)14(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)
InChIKeyGNCIFZOBVBHVLD-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.06
Rot. Bonds4

About 3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid

3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 19498248) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID19498248
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H23N3O3/c1-20-8-13(16(22)23)14(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)
InChIKeyGNCIFZOBVBHVLD-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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Related Compounds

4-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
CID 19496253
3-(hydrazinecarbonyl)-1-methylpyrazole-4-carboxylic acid
CID 25252406
3-(cyclopropylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 15679514
N-(1-adamantylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474036
1-methyl-3-(octadecylcarbamoyl)pyrazole-4-carboxylic acid
CID 19496514
N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 7921273
N-(1-adamantylmethyl)-3-amino-1-pyrimidin-2-ylpyrazole-4-carboxamide
CID 59579828
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
N-(1-adamantylmethyl)-1-(3-aminopyrazin-2-yl)-3-methylpyrazole-4-carboxamide
CID 25225402
3-carbamoyl-1-methylpyrazole-4-carboxylic acid
CID 19623313
N-(1-adamantylmethyl)imidazo[1,2-a]pyrimidine-5-carboxamide
CID 59451925
2-[2-(1-adamantylmethylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485553

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid (CID 19498248) is 3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is GNCIFZOBVBHVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-20-8-13(16(22)23)14(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 3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid?
3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-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 3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19498248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).