methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate

C14H20F3N3O4 — CID 156847165

IUPACmethyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)nn1C[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H20F3N3O4/c1-8(18-12(22)24-13(2,3)4)7-20-9(11(21)23-5)6-10(19-20)14(15,16)17/h6,8H,7H2,1-5H3,(H,18,22)/t8-/m0/s1
InChIKeyPCULVOMVNBDPOI-QMMMGPOBSA-N
MW351.33 g/mol
LogP2.60
Rot. Bonds4

About methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate

methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 156847165) has the molecular formula C14H20F3N3O4 and a molecular weight of 351.33 g/mol. Its IUPAC name is methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID156847165
Molecular FormulaC14H20F3N3O4
Molecular Weight351.33 g/mol
Exact Mass351.14
IUPAC Namemethyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)nn1C[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H20F3N3O4/c1-8(18-12(22)24-13(2,3)4)7-20-9(11(21)23-5)6-10(19-20)14(15,16)17/h6,8H,7H2,1-5H3,(H,18,22)/t8-/m0/s1
InChIKeyPCULVOMVNBDPOI-QMMMGPOBSA-N
XLogP2.60
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 59843183

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 156847165) is methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate is COC(=O)c1cc(C(F)(F)F)nn1C[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is PCULVOMVNBDPOI-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H20F3N3O4/c1-8(18-12(22)24-13(2,3)4)7-20-9(11(21)23-5)6-10(19-20)14(15,16)17/h6,8H,7H2,1-5H3,(H,18,22)/t8-/m0/s1.
What are the key properties of methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 351.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 156847165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).