ethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate

C26H30FN5O3 — CID 26326133

IUPACethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4ccc(F)cc4)n3)c2C(C)C)CC1
InChIInChI=1S/C26H30FN5O3/c1-5-35-25(34)19-10-12-31(13-11-19)24(33)21-15-29-32(23(21)16(2)3)26-28-14-17(4)22(30-26)18-6-8-20(27)9-7-18/h6-9,14-16,19H,5,10-13H2,1-4H3
InChIKeyBUUXWLJHESQKSS-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.32
Rot. Bonds6

About ethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 26326133) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate
PubChem CID26326133
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Nameethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4ccc(F)cc4)n3)c2C(C)C)CC1
InChIInChI=1S/C26H30FN5O3/c1-5-35-25(34)19-10-12-31(13-11-19)24(33)21-15-29-32(23(21)16(2)3)26-28-14-17(4)22(30-26)18-6-8-20(27)9-7-18/h6-9,14-16,19H,5,10-13H2,1-4H3
InChIKeyBUUXWLJHESQKSS-UHFFFAOYSA-N
XLogP4.32
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-azabicyclo[2.2.1]heptan-2-yl-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone
CID 45226908
1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxamide
CID 31901327
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 42168881
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 119646121
ethyl 1-(2,3-difluoropyridine-4-carbonyl)piperidine-4-carboxylate
CID 105380316
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
CID 28834341
ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate
CID 50828615
ethyl 1-(5-fluoro-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761172
ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 112778342
ethyl 1-[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]piperidine-4-carboxylate
CID 36710484
2-[4-(4-ethoxycarbonylpiperidine-1-carbonyl)pyrazol-1-yl]propanoic acid
CID 19502953

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate (CID 26326133) is ethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4ccc(F)cc4)n3)c2C(C)C)CC1.
What is the InChIKey of ethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is BUUXWLJHESQKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-5-35-25(34)19-10-12-31(13-11-19)24(33)21-15-29-32(23(21)16(2)3)26-28-14-17(4)22(30-26)18-6-8-20(27)9-7-18/h6-9,14-16,19H,5,10-13H2,1-4H3.
What are the key properties of ethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 26326133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).