ethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate

C18H15Cl2F3N6O2 — CID 67210739

IUPACethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1CNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C18H15Cl2F3N6O2/c1-2-31-16(30)10-6-26-29-14(10)8-24-15-11(18(21,22)23)7-25-17(28-15)27-9-3-4-12(19)13(20)5-9/h3-7H,2,8H2,1H3,(H,26,29)(H2,24,25,27,28)
InChIKeyRGCFALSFGGOZOR-UHFFFAOYSA-N
MW475.26 g/mol
LogP5.06
Rot. Bonds7

About ethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate

ethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate (PubChem CID 67210739) has the molecular formula C18H15Cl2F3N6O2 and a molecular weight of 475.26 g/mol. Its IUPAC name is ethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate
PubChem CID67210739
Molecular FormulaC18H15Cl2F3N6O2
Molecular Weight475.26 g/mol
Exact Mass474.06
IUPAC Nameethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1CNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F
InChIInChI=1S/C18H15Cl2F3N6O2/c1-2-31-16(30)10-6-26-29-14(10)8-24-15-11(18(21,22)23)7-25-17(28-15)27-9-3-4-12(19)13(20)5-9/h3-7H,2,8H2,1H3,(H,26,29)(H2,24,25,27,28)
InChIKeyRGCFALSFGGOZOR-UHFFFAOYSA-N
XLogP5.06
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.26
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate (CID 67210739) is ethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1CNc1nc(Nc2ccc(Cl)c(Cl)c2)ncc1C(F)(F)F.
What is the InChIKey of ethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate?
The InChIKey is RGCFALSFGGOZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N6O2/c1-2-31-16(30)10-6-26-29-14(10)8-24-15-11(18(21,22)23)7-25-17(28-15)27-9-3-4-12(19)13(20)5-9/h3-7H,2,8H2,1H3,(H,26,29)(H2,24,25,27,28).
What are the key properties of ethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate has a molecular weight of 475.26 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 67210739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).