[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate

C22H23ClN6O3 — CID 55601846

IUPAC[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCCN1c1ncccn1)Nc1ccnn1Cc1ccccc1Cl
InChIInChI=1S/C22H23ClN6O3/c23-17-7-2-1-6-16(17)14-29-19(9-12-26-29)27-20(30)15-32-21(31)18-8-3-4-13-28(18)22-24-10-5-11-25-22/h1-2,5-7,9-12,18H,3-4,8,13-15H2,(H,27,30)
InChIKeyGTFJHZWNUUFWIZ-UHFFFAOYSA-N
MW454.92 g/mol
LogP2.92
Rot. Bonds7

About [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate

[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate (PubChem CID 55601846) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
PubChem CID55601846
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCCN1c1ncccn1)Nc1ccnn1Cc1ccccc1Cl
InChIInChI=1S/C22H23ClN6O3/c23-17-7-2-1-6-16(17)14-29-19(9-12-26-29)27-20(30)15-32-21(31)18-8-3-4-13-28(18)22-24-10-5-11-25-22/h1-2,5-7,9-12,18H,3-4,8,13-15H2,(H,27,30)
InChIKeyGTFJHZWNUUFWIZ-UHFFFAOYSA-N
XLogP2.92
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601875
[2-(3,5-difluoroanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601869
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 18193306
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclobutanecarboxamide
CID 17406614
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[cyclopentyl(ethyl)amino]acetamide
CID 55741779
2-(2-bromophenoxy)-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 52542142
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 18193327
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 46601290
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 9168457
naphthalen-1-ylmethyl 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 46457559
(2-chloroquinolin-3-yl)methyl (2S)-1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 38485175
1-[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904793

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The IUPAC name of [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate (CID 55601846) is [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate.
What is the SMILES notation for [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The canonical SMILES for [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate is O=C(COC(=O)C1CCCCN1c1ncccn1)Nc1ccnn1Cc1ccccc1Cl.
What is the InChIKey of [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The InChIKey is GTFJHZWNUUFWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c23-17-7-2-1-6-16(17)14-29-19(9-12-26-29)27-20(30)15-32-21(31)18-8-3-4-13-28(18)22-24-10-5-11-25-22/h1-2,5-7,9-12,18H,3-4,8,13-15H2,(H,27,30).
What are the key properties of [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
[2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate has a molecular weight of 454.92 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate is sourced from PubChem (CID 55601846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).