ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate

C22H25N5O2 — CID 66502845

IUPACethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nccc(-c3cn(-c4ccccc4)nc3C)n2)CC1
InChIInChI=1S/C22H25N5O2/c1-3-29-21(28)17-10-13-26(14-11-17)22-23-12-9-20(24-22)19-15-27(25-16(19)2)18-7-5-4-6-8-18/h4-9,12,15,17H,3,10-11,13-14H2,1-2H3
InChIKeyABEBDAAKMJOVFD-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.42
Rot. Bonds5

About ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 66502845) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID66502845
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Nameethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nccc(-c3cn(-c4ccccc4)nc3C)n2)CC1
InChIInChI=1S/C22H25N5O2/c1-3-29-21(28)17-10-13-26(14-11-17)22-23-12-9-20(24-22)19-15-27(25-16(19)2)18-7-5-4-6-8-18/h4-9,12,15,17H,3,10-11,13-14H2,1-2H3
InChIKeyABEBDAAKMJOVFD-UHFFFAOYSA-N
XLogP3.42
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 66502990
ethyl 1-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 66503068
4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(4-phenylpiperazin-1-yl)pyrimidine
CID 66503038
ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 4184370
ethyl 1-[4-(dimethylamino)pyrimidin-2-yl]piperidine-4-carboxylate
CID 133365954
2-[4-(2-fluorophenyl)piperazin-1-yl]-4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidine
CID 66503039
4-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 66503193
ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 68718698
ethyl 1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-4-carboxylate
CID 103201110
ethyl 1-[2-[3-(2-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 55311360
ethyl 1-(5-chloro-6-methyl-2-pyridinyl)piperidine-4-carboxylate
CID 170716467
ethyl 1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxylate
CID 42284589

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate (CID 66502845) is ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nccc(-c3cn(-c4ccccc4)nc3C)n2)CC1.
What is the InChIKey of ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is ABEBDAAKMJOVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-3-29-21(28)17-10-13-26(14-11-17)22-23-12-9-20(24-22)19-15-27(25-16(19)2)18-7-5-4-6-8-18/h4-9,12,15,17H,3,10-11,13-14H2,1-2H3.
What are the key properties of ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 391.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 66502845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).