ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

C24H25FN6O2 — CID 158985140

IUPACethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Cc3[nH]nc(-c4ccc(F)cc4)c3CC)ncn2)c1C
InChIInChI=1S/C24H25FN6O2/c1-5-19-20(28-29-23(19)16-7-9-17(25)10-8-16)11-18-12-21(27-13-26-18)31-15(4)22(14(3)30-31)24(32)33-6-2/h7-10,12-13H,5-6,11H2,1-4H3,(H,28,29)
InChIKeyJPMCVZRERYIMTO-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.14
Rot. Bonds7

About ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 158985140) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID158985140
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Nameethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cc(Cc3[nH]nc(-c4ccc(F)cc4)c3CC)ncn2)c1C
InChIInChI=1S/C24H25FN6O2/c1-5-19-20(28-29-23(19)16-7-9-17(25)10-8-16)11-18-12-21(27-13-26-18)31-15(4)22(14(3)30-31)24(32)33-6-2/h7-10,12-13H,5-6,11H2,1-4H3,(H,28,29)
InChIKeyJPMCVZRERYIMTO-UHFFFAOYSA-N
XLogP4.14
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate with MolForge

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Related Compounds

Ethyl 7-methyl-2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 679547
ethyl 2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-(2-(5-phenylpyrimidin-2-yl)hydrazinyl)pyrimidine-5-carboxylate
CID 1994456
2-(3,5-Dimethyl-pyrazol-1-yl)-4-[N'-(4,6-diphenyl-pyrimidin-2-yl)-hydrazino]-pyrimidine-5-carboxylic acid ethyl ester
CID 3482571
US10550102, Example 19b
CID 118627936
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(phenethylamino)pyrimidine-5-carboxylate
CID 663159
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylanilino)pyrimidine-5-carboxylate
CID 1891364
2-(3,5-Dimethyl-pyrazol-1-yl)-4-[N'-(6-methyl-2-phenyl-pyrimidin-4-yl)-hydrazino]-pyrimidine-5-carboxylic acid ethyl ester
CID 1997570
Ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 662954
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(1-phenylethylamino)pyrimidine-5-carboxylate
CID 663060
Ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139532537
Ethyl 7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 708026
ethyl 2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-(2-(2-methyl-6-phenylpyrimidin-4-yl)hydrazinyl)pyrimidine-5-carboxylate
CID 1995311

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate (CID 158985140) is ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cc(Cc3[nH]nc(-c4ccc(F)cc4)c3CC)ncn2)c1C.
What is the InChIKey of ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is JPMCVZRERYIMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-5-19-20(28-29-23(19)16-7-9-17(25)10-8-16)11-18-12-21(27-13-26-18)31-15(4)22(14(3)30-31)24(32)33-6-2/h7-10,12-13H,5-6,11H2,1-4H3,(H,28,29).
What are the key properties of ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 158985140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).