ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate

C25H29N5O3S — CID 45166374

IUPACethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1
InChIInChI=1S/C25H29N5O3S/c1-4-33-24(32)21-7-5-6-12-29(21)23(31)19-14-27-30(22(19)17-8-9-17)25-26-11-10-20(28-25)18-13-15(2)34-16(18)3/h10-11,13-14,17,21H,4-9,12H2,1-3H3
InChIKeyQYCYIDKETFAJMO-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.44
Rot. Bonds6

About ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate

ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate (PubChem CID 45166374) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate
PubChem CID45166374
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Nameethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1
InChIInChI=1S/C25H29N5O3S/c1-4-33-24(32)21-7-5-6-12-29(21)23(31)19-14-27-30(22(19)17-8-9-17)25-26-11-10-20(28-25)18-13-15(2)34-16(18)3/h10-11,13-14,17,21H,4-9,12H2,1-3H3
InChIKeyQYCYIDKETFAJMO-UHFFFAOYSA-N
XLogP4.44
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate with MolForge

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Related Compounds

5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 60207837
5-ethyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 72163408
1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-5-propyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 72163409
5-cyclopropyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 31015864
[1-[4-(2,5-Dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 42359038
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-(2-pyridin-2-ylethyl)-5-thiophen-2-ylpyrazole-4-carboxamide
CID 42398048
5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(2-hydroxy-1,1-dimethylethyl)-1H-pyrazole-4-carboxamide
CID 42418403
5-cyclopropyl-1-[4-(2-thienyl)-2-pyrimidinyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide
CID 45166723
1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(1,4-dioxan-2-ylmethyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 45167116
5-isopropyl-1-[4-(2-thienyl)-2-pyrimidinyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide
CID 45167126
5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 45167434
5-butan-2-yl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 72163555

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate (CID 45166374) is ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)c1cnn(-c2nccc(-c3cc(C)sc3C)n2)c1C1CC1.
What is the InChIKey of ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate?
The InChIKey is QYCYIDKETFAJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-4-33-24(32)21-7-5-6-12-29(21)23(31)19-14-27-30(22(19)17-8-9-17)25-26-11-10-20(28-25)18-13-15(2)34-16(18)3/h10-11,13-14,17,21H,4-9,12H2,1-3H3.
What are the key properties of ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate?
ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate has a molecular weight of 479.61 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 45166374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).