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

C22H19Cl2FN6O2 — CID 160922996

IUPACethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C)nn1-c1cc(Cc2nn(C)c(-c3ccc(F)cc3)c2Cl)ncn1
InChIInChI=1S/C22H19Cl2FN6O2/c1-4-33-22(32)21-18(23)12(2)28-31(21)17-10-15(26-11-27-17)9-16-19(24)20(30(3)29-16)13-5-7-14(25)8-6-13/h5-8,10-11H,4,9H2,1-3H3
InChIKeySSGTWAVOHFEVDO-UHFFFAOYSA-N
MW489.34 g/mol
LogP4.58
Rot. Bonds6

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

ethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate (PubChem CID 160922996) has the molecular formula C22H19Cl2FN6O2 and a molecular weight of 489.34 g/mol. Its IUPAC name is ethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
PubChem CID160922996
Molecular FormulaC22H19Cl2FN6O2
Molecular Weight489.34 g/mol
Exact Mass488.09
IUPAC Nameethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C)nn1-c1cc(Cc2nn(C)c(-c3ccc(F)cc3)c2Cl)ncn1
InChIInChI=1S/C22H19Cl2FN6O2/c1-4-33-22(32)21-18(23)12(2)28-31(21)17-10-15(26-11-27-17)9-16-19(24)20(30(3)29-16)13-5-7-14(25)8-6-13/h5-8,10-11H,4,9H2,1-3H3
InChIKeySSGTWAVOHFEVDO-UHFFFAOYSA-N
XLogP4.58
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.34
LogP ≤ 54.58
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-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate (CID 160922996) is ethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-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)c2Cl)ncn1.
What is the InChIKey of ethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The InChIKey is SSGTWAVOHFEVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN6O2/c1-4-33-22(32)21-18(23)12(2)28-31(21)17-10-15(26-11-27-17)9-16-19(24)20(30(3)29-16)13-5-7-14(25)8-6-13/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of ethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
ethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate has a molecular weight of 489.34 g/mol, XLogP of 4.58, 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-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 160922996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).