ethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate

C7H9F2N3O2 — CID 67272602

IUPACethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)n[nH]c1C(F)F
InChIInChI=1S/C7H9F2N3O2/c1-2-14-7(13)3-4(5(8)9)11-12-6(3)10/h5H,2H2,1H3,(H3,10,11,12)
InChIKeyKEIURBFXGPZFQZ-UHFFFAOYSA-N
MW205.16 g/mol
LogP1.11
Rot. Bonds3

About ethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate

ethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 67272602) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is ethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID67272602
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Nameethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)n[nH]c1C(F)F
InChIInChI=1S/C7H9F2N3O2/c1-2-14-7(13)3-4(5(8)9)11-12-6(3)10/h5H,2H2,1H3,(H3,10,11,12)
InChIKeyKEIURBFXGPZFQZ-UHFFFAOYSA-N
XLogP1.11
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate (CID 67272602) is ethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(N)n[nH]c1C(F)F.
What is the InChIKey of ethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is KEIURBFXGPZFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-2-14-7(13)3-4(5(8)9)11-12-6(3)10/h5H,2H2,1H3,(H3,10,11,12).
What are the key properties of ethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 205.16 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(difluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 67272602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).