[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C18H13ClF4N4O3 — CID 175362188

IUPAC[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCc1nn(C)c(OC(=O)c2cn(C)nc2C(F)(F)F)c1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H13ClF4N4O3/c1-8-13(14(28)10-5-4-9(19)6-12(10)20)16(27(3)24-8)30-17(29)11-7-26(2)25-15(11)18(21,22)23/h4-7H,1-3H3
InChIKeySJYIAEOGRQYSBJ-UHFFFAOYSA-N
MW444.77 g/mol
LogP3.72
Rot. Bonds4

About [4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 175362188) has the molecular formula C18H13ClF4N4O3 and a molecular weight of 444.77 g/mol. Its IUPAC name is [4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID175362188
Molecular FormulaC18H13ClF4N4O3
Molecular Weight444.77 g/mol
Exact Mass444.06
IUPAC Name[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCc1nn(C)c(OC(=O)c2cn(C)nc2C(F)(F)F)c1C(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H13ClF4N4O3/c1-8-13(14(28)10-5-4-9(19)6-12(10)20)16(27(3)24-8)30-17(29)11-7-26(2)25-15(11)18(21,22)23/h4-7H,1-3H3
InChIKeySJYIAEOGRQYSBJ-UHFFFAOYSA-N
XLogP3.72
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.77
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 175362188) is [4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is Cc1nn(C)c(OC(=O)c2cn(C)nc2C(F)(F)F)c1C(=O)c1ccc(Cl)cc1F.
What is the InChIKey of [4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is SJYIAEOGRQYSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N4O3/c1-8-13(14(28)10-5-4-9(19)6-12(10)20)16(27(3)24-8)30-17(29)11-7-26(2)25-15(11)18(21,22)23/h4-7H,1-3H3.
What are the key properties of [4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 444.77 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 175362188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).