Ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate

Name: Ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₉F₃N₄O₂ — CID 59579960

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate

SMILESCCOC(=O)c1cn(-c2ncc(F)cn2)nc1C(F)F

InChIInChI=1S/C11H9F3N4O2/c1-2-20-10(19)7-5-18(17-8(7)9(13)14)11-15-3-6(12)4-16-11/h3-5,9H,2H2,1H3

InChIKeyNDUIGFVHKVXDTC-UHFFFAOYSA-N

MW286.21 g/mol

LogP1.92

Rot. Bonds4

About Ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate

Ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate (PubChem CID 59579960) has the molecular formula C₁₁H₉F₃N₄O₂ and a molecular weight of 286.21 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name	Ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate
PubChem CID	59579960
Molecular Formula	C₁₁H₉F₃N₄O₂
Molecular Weight	286.21 g/mol
Exact Mass	286.07
IUPAC Name	ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate
SMILES	CCOC(=O)c1cn(-c2ncc(F)cn2)nc1C(F)F
InChI	InChI=1S/C11H9F3N4O2/c1-2-20-10(19)7-5-18(17-8(7)9(13)14)11-15-3-6(12)4-16-11/h3-5,9H,2H2,1H3
InChIKey	NDUIGFVHKVXDTC-UHFFFAOYSA-N
XLogP	1.92
TPSA	69.90 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.21
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate?

The IUPAC name of Ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate (CID 59579960) is ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate.

What is the SMILES notation for Ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate?

The canonical SMILES for Ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ncc(F)cn2)nc1C(F)F.

What is the InChIKey of Ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate?

The InChIKey is NDUIGFVHKVXDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c1-2-20-10(19)7-5-18(17-8(7)9(13)14)11-15-3-6(12)4-16-11/h3-5,9H,2H2,1H3.

What are the key properties of Ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate?

Ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate has a molecular weight of 286.21 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 3-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 59579960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 59579960 — identifiers, structure, computed properties (public domain)

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