ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate

C19H24FN3O4 — CID 118061645

IUPACethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(F)c2)nn1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H24FN3O4/c1-5-26-17(24)16-12-15(13-7-6-8-14(20)11-13)22-23(16)10-9-21-18(25)27-19(2,3)4/h6-8,11-12H,5,9-10H2,1-4H3,(H,21,25)
InChIKeyLTTLQYGDKGJOAZ-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.39
Rot. Bonds6

About ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate

ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate (PubChem CID 118061645) has the molecular formula C19H24FN3O4 and a molecular weight of 377.42 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
PubChem CID118061645
Molecular FormulaC19H24FN3O4
Molecular Weight377.42 g/mol
Exact Mass377.18
IUPAC Nameethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(F)c2)nn1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H24FN3O4/c1-5-26-17(24)16-12-15(13-7-6-8-14(20)11-13)22-23(16)10-9-21-18(25)27-19(2,3)4/h6-8,11-12H,5,9-10H2,1-4H3,(H,21,25)
InChIKeyLTTLQYGDKGJOAZ-UHFFFAOYSA-N
XLogP3.39
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate (CID 118061645) is ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccc(F)c2)nn1CCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate?
The InChIKey is LTTLQYGDKGJOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4/c1-5-26-17(24)16-12-15(13-7-6-8-14(20)11-13)22-23(16)10-9-21-18(25)27-19(2,3)4/h6-8,11-12H,5,9-10H2,1-4H3,(H,21,25).
What are the key properties of ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate?
ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 118061645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).