ethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate

C11H18FN3O2 — CID 156890618

IUPACethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(NCC(C)(C)C)c1F
InChIInChI=1S/C11H18FN3O2/c1-5-17-10(16)8-7(12)9(15-14-8)13-6-11(2,3)4/h5-6H2,1-4H3,(H2,13,14,15)
InChIKeyZGJSZMFUOWVLIP-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.18
Rot. Bonds4

About ethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate

ethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate (PubChem CID 156890618) has the molecular formula C11H18FN3O2 and a molecular weight of 243.28 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate
PubChem CID156890618
Molecular FormulaC11H18FN3O2
Molecular Weight243.28 g/mol
Exact Mass243.14
IUPAC Nameethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(NCC(C)(C)C)c1F
InChIInChI=1S/C11H18FN3O2/c1-5-17-10(16)8-7(12)9(15-14-8)13-6-11(2,3)4/h5-6H2,1-4H3,(H2,13,14,15)
InChIKeyZGJSZMFUOWVLIP-UHFFFAOYSA-N
XLogP2.18
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate (CID 156890618) is ethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(NCC(C)(C)C)c1F.
What is the InChIKey of ethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate?
The InChIKey is ZGJSZMFUOWVLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3O2/c1-5-17-10(16)8-7(12)9(15-14-8)13-6-11(2,3)4/h5-6H2,1-4H3,(H2,13,14,15).
What are the key properties of ethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate?
ethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate has a molecular weight of 243.28 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethylpropylamino)-4-fluoro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 156890618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).