2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine

C18H18Cl2N4O2 — CID 118430435

IUPAC2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine
SMILESCCOc1nn(-c2ncc(CC)cn2)c(C)c1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H18Cl2N4O2/c1-4-12-9-21-18(22-10-12)24-11(3)16(17(23-24)25-5-2)26-15-7-13(19)6-14(20)8-15/h6-10H,4-5H2,1-3H3
InChIKeyKLTUOCPFHOKSAR-UHFFFAOYSA-N
MW393.27 g/mol
LogP5.03
Rot. Bonds6

About 2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine

2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine (PubChem CID 118430435) has the molecular formula C18H18Cl2N4O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is 2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine
PubChem CID118430435
Molecular FormulaC18H18Cl2N4O2
Molecular Weight393.27 g/mol
Exact Mass392.08
IUPAC Name2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine
SMILESCCOc1nn(-c2ncc(CC)cn2)c(C)c1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H18Cl2N4O2/c1-4-12-9-21-18(22-10-12)24-11(3)16(17(23-24)25-5-2)26-15-7-13(19)6-14(20)8-15/h6-10H,4-5H2,1-3H3
InChIKeyKLTUOCPFHOKSAR-UHFFFAOYSA-N
XLogP5.03
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.27
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine (CID 118430435) is 2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine is CCOc1nn(-c2ncc(CC)cn2)c(C)c1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine?
The InChIKey is KLTUOCPFHOKSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2/c1-4-12-9-21-18(22-10-12)24-11(3)16(17(23-24)25-5-2)26-15-7-13(19)6-14(20)8-15/h6-10H,4-5H2,1-3H3.
What are the key properties of 2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine?
2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine has a molecular weight of 393.27 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dichlorophenoxy)-3-ethoxy-5-methylpyrazol-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 118430435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).