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

C16H17F3N2O2 — CID 58906986

IUPACethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCCCn1nc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)OCC
InChIInChI=1S/C16H17F3N2O2/c1-3-9-21-14(15(22)23-4-2)10-13(20-21)11-5-7-12(8-6-11)16(17,18)19/h5-8,10H,3-4,9H2,1-2H3
InChIKeyPGPCCHSVIZSKTC-UHFFFAOYSA-N
MW326.32 g/mol
LogP4.16
Rot. Bonds5

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

ethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (PubChem CID 58906986) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is ethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
PubChem CID58906986
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Nameethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCCCn1nc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)OCC
InChIInChI=1S/C16H17F3N2O2/c1-3-9-21-14(15(22)23-4-2)10-13(20-21)11-5-7-12(8-6-11)16(17,18)19/h5-8,10H,3-4,9H2,1-2H3
InChIKeyPGPCCHSVIZSKTC-UHFFFAOYSA-N
XLogP4.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (CID 58906986) is ethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is CCCn1nc(-c2ccc(C(F)(F)F)cc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The InChIKey is PGPCCHSVIZSKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-3-9-21-14(15(22)23-4-2)10-13(20-21)11-5-7-12(8-6-11)16(17,18)19/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of ethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
ethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate has a molecular weight of 326.32 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 58906986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).