ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate

C19H27N3O3 — CID 19278155

IUPACethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)nn1C
InChIInChI=1S/C19H27N3O3/c1-4-25-18(24)16-8-15(20-22(16)3)17(23)21(2)19-9-12-5-13(10-19)7-14(6-12)11-19/h8,12-14H,4-7,9-11H2,1-3H3
InChIKeyWCEXUISQWRIQKD-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.64
Rot. Bonds4

About ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 19278155) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID19278155
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nameethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)nn1C
InChIInChI=1S/C19H27N3O3/c1-4-25-18(24)16-8-15(20-22(16)3)17(23)21(2)19-9-12-5-13(10-19)7-14(6-12)11-19/h8,12-14H,4-7,9-11H2,1-3H3
InChIKeyWCEXUISQWRIQKD-UHFFFAOYSA-N
XLogP2.64
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantyl)-N,1,5-trimethylpyrazole-3-carboxamide
CID 19278988
N-(1-adamantyl)-1-ethyl-N,3,5-trimethylpyrazole-4-carboxamide
CID 19477984
ethyl 1-methyl-3-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrazole-5-carboxylate
CID 19278164
ethyl 3-(dimethylamino)-1-methylpyrazole-5-carboxylate
CID 14049154
ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate
CID 19278166
ethyl 1-methyl-3-(octadecylcarbamoyl)pyrazole-5-carboxylate
CID 19266999
ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate
CID 19267074
ethyl 1-methyl-3-pyrimidin-2-ylpyrazole-5-carboxylate
CID 170337369
N-(1-adamantyl)-4-iodo-N,1-dimethylpyrazole-5-carboxamide
CID 4147208
ethyl 2-[[2-(1-adamantyl)acetyl]amino]pyridine-4-carboxylate
CID 108755461
ethyl 1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 4083925
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate (CID 19278155) is ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)nn1C.
What is the InChIKey of ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is WCEXUISQWRIQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-4-25-18(24)16-8-15(20-22(16)3)17(23)21(2)19-9-12-5-13(10-19)7-14(6-12)11-19/h8,12-14H,4-7,9-11H2,1-3H3.
What are the key properties of ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19278155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).