4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid

C23H34ClN5O4 — CID 91227045

IUPAC4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid
SMILESCN(CC1CCN(C(=O)O)CC1)c1c(Cl)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C
InChIInChI=1S/C23H34ClN5O4/c1-27(12-13-3-5-29(6-4-13)22(31)32)21-17(24)19(26-28(21)2)20(30)25-18-15-7-14-8-16(18)11-23(33,9-14)10-15/h13-16,18,33H,3-12H2,1-2H3,(H,25,30)(H,31,32)
InChIKeyKUAYBHFEVGBJGZ-UHFFFAOYSA-N
MW480.01 g/mol
LogP2.57
Rot. Bonds5

About 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid

4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid (PubChem CID 91227045) has the molecular formula C23H34ClN5O4 and a molecular weight of 480.01 g/mol. Its IUPAC name is 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid
PubChem CID91227045
Molecular FormulaC23H34ClN5O4
Molecular Weight480.01 g/mol
Exact Mass479.23
IUPAC Name4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid
SMILESCN(CC1CCN(C(=O)O)CC1)c1c(Cl)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C
InChIInChI=1S/C23H34ClN5O4/c1-27(12-13-3-5-29(6-4-13)22(31)32)21-17(24)19(26-28(21)2)20(30)25-18-15-7-14-8-16(18)11-23(33,9-14)10-15/h13-16,18,33H,3-12H2,1-2H3,(H,25,30)(H,31,32)
InChIKeyKUAYBHFEVGBJGZ-UHFFFAOYSA-N
XLogP2.57
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 67043194
4-fluoro-N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(3R)-pyrrolidin-3-yl]amino]pyrazole-3-carboxamide
CID 67043244
4-chloro-5-(2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46896675
4-chloro-5-[(4-chloro-2-pyridinyl)-methylamino]-1-ethyl-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrazole-3-carboxamide
CID 71763229
4-[[4-chloro-3-[2-(5-hydroxy-2-adamantyl)acetyl]-1-methylpyrazol-5-yl]-methylamino]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 58202142
4-chloro-5-[4-[(2-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrazole-3-carboxamide
CID 46913436
1-[4-chloro-5-[[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-methylamino]-1-methylpyrazol-3-yl]-2-(5-hydroxy-2-adamantyl)ethanone
CID 58202152
N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide
CID 58202085
2-(4-benzylpiperidin-1-yl)-N-(5-hydroxy-2-adamantyl)propanamide
CID 11603631
2-chloro-N-(5-hydroxy-2-adamantyl)-4-pyrazol-1-ylpyrimidine-5-carboxamide
CID 58230437
N-(5-hydroxy-2-adamantyl)-1-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 141360426
1-cyclopropyl-N-(5-hydroxy-2-adamantyl)pyrazole-4-carboxamide
CID 67020981

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid (CID 91227045) is 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid is CN(CC1CCN(C(=O)O)CC1)c1c(Cl)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C.
What is the InChIKey of 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid?
The InChIKey is KUAYBHFEVGBJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN5O4/c1-27(12-13-3-5-29(6-4-13)22(31)32)21-17(24)19(26-28(21)2)20(30)25-18-15-7-14-8-16(18)11-23(33,9-14)10-15/h13-16,18,33H,3-12H2,1-2H3,(H,25,30)(H,31,32).
What are the key properties of 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid?
4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid has a molecular weight of 480.01 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-chloro-3-[(5-hydroxy-2-adamantyl)carbamoyl]-1-methylpyrazol-5-yl]-methylamino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 91227045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).