ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate

C11H13F2N3O3 — CID 100747422

IUPACethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@H]2C[C@@H]2C(F)F)n[nH]1
InChIInChI=1S/C11H13F2N3O3/c1-2-19-11(18)7-4-8(16-15-7)14-10(17)6-3-5(6)9(12)13/h4-6,9H,2-3H2,1H3,(H2,14,15,16,17)/t5-,6-/m0/s1
InChIKeyXZUXYVKXEXQYJM-WDSKDSINSA-N
MW273.24 g/mol
LogP1.43
Rot. Bonds5

About ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate

ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate (PubChem CID 100747422) has the molecular formula C11H13F2N3O3 and a molecular weight of 273.24 g/mol. Its IUPAC name is ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate
PubChem CID100747422
Molecular FormulaC11H13F2N3O3
Molecular Weight273.24 g/mol
Exact Mass273.09
IUPAC Nameethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@H]2C[C@@H]2C(F)F)n[nH]1
InChIInChI=1S/C11H13F2N3O3/c1-2-19-11(18)7-4-8(16-15-7)14-10(17)6-3-5(6)9(12)13/h4-6,9H,2-3H2,1H3,(H2,14,15,16,17)/t5-,6-/m0/s1
InChIKeyXZUXYVKXEXQYJM-WDSKDSINSA-N
XLogP1.43
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate (CID 100747422) is ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(NC(=O)[C@H]2C[C@@H]2C(F)F)n[nH]1.
What is the InChIKey of ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate?
The InChIKey is XZUXYVKXEXQYJM-WDSKDSINSA-N. The full InChI is InChI=1S/C11H13F2N3O3/c1-2-19-11(18)7-4-8(16-15-7)14-10(17)6-3-5(6)9(12)13/h4-6,9H,2-3H2,1H3,(H2,14,15,16,17)/t5-,6-/m0/s1.
What are the key properties of ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate?
ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate has a molecular weight of 273.24 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 100747422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).