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

C23H27N5O2 — CID 66502990

IUPACethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nccc(-c3cn(-c4ccc(C)cc4)nc3C)n2)CC1
InChIInChI=1S/C23H27N5O2/c1-4-30-22(29)18-10-13-27(14-11-18)23-24-12-9-21(25-23)20-15-28(26-17(20)3)19-7-5-16(2)6-8-19/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3
InChIKeyBMWIZQTVRZNIHN-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.73
Rot. Bonds5

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

ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 66502990) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID66502990
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Nameethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nccc(-c3cn(-c4ccc(C)cc4)nc3C)n2)CC1
InChIInChI=1S/C23H27N5O2/c1-4-30-22(29)18-10-13-27(14-11-18)23-24-12-9-21(25-23)20-15-28(26-17(20)3)19-7-5-16(2)6-8-19/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3
InChIKeyBMWIZQTVRZNIHN-UHFFFAOYSA-N
XLogP3.73
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[4-(3-methyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 66502845
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
2-[4-(2-fluorophenyl)piperazin-1-yl]-4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidine
CID 66503039
ethyl 1-[4-(dimethylamino)pyrimidin-2-yl]piperidine-4-carboxylate
CID 133365954
ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 68718698
ethyl 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 4184370
4-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 66503193
ethane;ethyl 1-(5-methylpyrimidin-2-yl)piperidine-4-carboxylate
CID 143917578
ethyl 1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperidine-4-carboxylate
CID 103201110
ethyl 1-(4-amino-2-pyridinyl)piperidine-4-carboxylate
CID 68568819
ethyl (3S)-1-(2-chloropyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 129499368

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate (CID 66502990) is ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nccc(-c3cn(-c4ccc(C)cc4)nc3C)n2)CC1.
What is the InChIKey of ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is BMWIZQTVRZNIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-4-30-22(29)18-10-13-27(14-11-18)23-24-12-9-21(25-23)20-15-28(26-17(20)3)19-7-5-16(2)6-8-19/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3.
What are the key properties of ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 3.73, 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-(4-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 66502990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).