ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate

C23H22ClFN6O2 — CID 159974415

IUPACethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C)nn1-c1cc(Cc2nn(C)c(-c3ccc(F)cc3)c2C)ncn1
InChIInChI=1S/C23H22ClFN6O2/c1-5-33-23(32)22-20(24)14(3)28-31(22)19-11-17(26-12-27-19)10-18-13(2)21(30(4)29-18)15-6-8-16(25)9-7-15/h6-9,11-12H,5,10H2,1-4H3
InChIKeyOEYRUACGPPLKHN-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.24
Rot. Bonds6

About ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate

ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate (PubChem CID 159974415) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
PubChem CID159974415
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Nameethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C)nn1-c1cc(Cc2nn(C)c(-c3ccc(F)cc3)c2C)ncn1
InChIInChI=1S/C23H22ClFN6O2/c1-5-33-23(32)22-20(24)14(3)28-31(22)19-11-17(26-12-27-19)10-18-13(2)21(30(4)29-18)15-6-8-16(25)9-7-15/h6-9,11-12H,5,10H2,1-4H3
InChIKeyOEYRUACGPPLKHN-UHFFFAOYSA-N
XLogP4.24
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate (CID 159974415) is ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate is CCOC(=O)c1c(Cl)c(C)nn1-c1cc(Cc2nn(C)c(-c3ccc(F)cc3)c2C)ncn1.
What is the InChIKey of ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The InChIKey is OEYRUACGPPLKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-5-33-23(32)22-20(24)14(3)28-31(22)19-11-17(26-12-27-19)10-18-13(2)21(30(4)29-18)15-6-8-16(25)9-7-15/h6-9,11-12H,5,10H2,1-4H3.
What are the key properties of ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate has a molecular weight of 468.92 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 159974415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).