ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate

C17H18F3N3O3 — CID 44517039

IUPACethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCCCCn1nc(-c2ccc(C(F)(F)F)cc2)c(N=O)c1C(=O)OCC
InChIInChI=1S/C17H18F3N3O3/c1-3-5-10-23-15(16(24)26-4-2)14(22-25)13(21-23)11-6-8-12(9-7-11)17(18,19)20/h6-9H,3-5,10H2,1-2H3
InChIKeyBQMHQYOEVRBJCB-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.94
Rot. Bonds7

About ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate

ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (PubChem CID 44517039) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
PubChem CID44517039
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Nameethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCCCCn1nc(-c2ccc(C(F)(F)F)cc2)c(N=O)c1C(=O)OCC
InChIInChI=1S/C17H18F3N3O3/c1-3-5-10-23-15(16(24)26-4-2)14(22-25)13(21-23)11-6-8-12(9-7-11)17(18,19)20/h6-9H,3-5,10H2,1-2H3
InChIKeyBQMHQYOEVRBJCB-UHFFFAOYSA-N
XLogP4.94
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (CID 44517039) is ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is CCCCn1nc(-c2ccc(C(F)(F)F)cc2)c(N=O)c1C(=O)OCC.
What is the InChIKey of ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The InChIKey is BQMHQYOEVRBJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-3-5-10-23-15(16(24)26-4-2)14(22-25)13(21-23)11-6-8-12(9-7-11)17(18,19)20/h6-9H,3-5,10H2,1-2H3.
What are the key properties of ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate has a molecular weight of 369.34 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 44517039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).