ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate

C12H10ClF2N3O2 — CID 139238098

IUPACethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ncccc2Cl)nc1C(F)F
InChIInChI=1S/C12H10ClF2N3O2/c1-2-20-12(19)7-6-18(17-9(7)10(14)15)11-8(13)4-3-5-16-11/h3-6,10H,2H2,1H3
InChIKeyHFMIMSSFAHNRBX-UHFFFAOYSA-N
MW301.68 g/mol
LogP3.04
Rot. Bonds4

About ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate

ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate (PubChem CID 139238098) has the molecular formula C12H10ClF2N3O2 and a molecular weight of 301.68 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate
PubChem CID139238098
Molecular FormulaC12H10ClF2N3O2
Molecular Weight301.68 g/mol
Exact Mass301.04
IUPAC Nameethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ncccc2Cl)nc1C(F)F
InChIInChI=1S/C12H10ClF2N3O2/c1-2-20-12(19)7-6-18(17-9(7)10(14)15)11-8(13)4-3-5-16-11/h3-6,10H,2H2,1H3
InChIKeyHFMIMSSFAHNRBX-UHFFFAOYSA-N
XLogP3.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate (CID 139238098) is ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ncccc2Cl)nc1C(F)F.
What is the InChIKey of ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate?
The InChIKey is HFMIMSSFAHNRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2N3O2/c1-2-20-12(19)7-6-18(17-9(7)10(14)15)11-8(13)4-3-5-16-11/h3-6,10H,2H2,1H3.
What are the key properties of ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate has a molecular weight of 301.68 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 139238098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).