1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone

C27H35N3O3 — CID 58202168

IUPAC1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
SMILESCOc1cccc(CN(c2cc(C(=O)CC3C4CC5CC3CC(O)(C5)C4)nn2C)C2CC2)c1
InChIInChI=1S/C27H35N3O3/c1-29-26(30(21-6-7-21)16-17-4-3-5-22(10-17)33-2)12-24(28-29)25(31)11-23-19-8-18-9-20(23)15-27(32,13-18)14-19/h3-5,10,12,18-21,23,32H,6-9,11,13-16H2,1-2H3
InChIKeyNCUWIRJLLPOTAP-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.36
Rot. Bonds8

About 1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone

1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone (PubChem CID 58202168) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone.

Molecular Properties

Compound Name1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
PubChem CID58202168
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
SMILESCOc1cccc(CN(c2cc(C(=O)CC3C4CC5CC3CC(O)(C5)C4)nn2C)C2CC2)c1
InChIInChI=1S/C27H35N3O3/c1-29-26(30(21-6-7-21)16-17-4-3-5-22(10-17)33-2)12-24(28-29)25(31)11-23-19-8-18-9-20(23)15-27(32,13-18)14-19/h3-5,10,12,18-21,23,32H,6-9,11,13-16H2,1-2H3
InChIKeyNCUWIRJLLPOTAP-UHFFFAOYSA-N
XLogP4.36
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[Cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]ethanone
CID 58202084
1-[5-[[1-(4-Methoxyphenyl)cyclopropyl]-methylamino]-1-methylpyrazol-3-yl]ethanone
CID 58202103
Benzyl 4-[[[3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 58202116
5-[Cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid
CID 58202125
5-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 58202176
5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 67042817
5-[Cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazole-3-carboxylic acid;1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]ethanone;1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone;molecular iodine;triiodide;hydroiodide
CID 161840218
N-(5-carbamoyl-2-adamantyl)-5-[cyclopropyl-[2-(3-methoxyphenyl)ethyl]amino]-1-methylpyrazole-3-carboxamide
CID 25183462

Frequently Asked Questions

What is the IUPAC name of 1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone?
The IUPAC name of 1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone (CID 58202168) is 1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone.
What is the SMILES notation for 1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone?
The canonical SMILES for 1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone is COc1cccc(CN(c2cc(C(=O)CC3C4CC5CC3CC(O)(C5)C4)nn2C)C2CC2)c1.
What is the InChIKey of 1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone?
The InChIKey is NCUWIRJLLPOTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-29-26(30(21-6-7-21)16-17-4-3-5-22(10-17)33-2)12-24(28-29)25(31)11-23-19-8-18-9-20(23)15-27(32,13-18)14-19/h3-5,10,12,18-21,23,32H,6-9,11,13-16H2,1-2H3.
What are the key properties of 1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone?
1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone has a molecular weight of 449.60 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone is sourced from PubChem (CID 58202168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).