ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate

C17H27F2N3O4 — CID 170160349

IUPACethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(F)F)nn1CCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27F2N3O4/c1-7-25-14(23)12-10-13(17(6,18)19)21-22(12)9-8-11(2)20-15(24)26-16(3,4)5/h10-11H,7-9H2,1-6H3,(H,20,24)
InChIKeyFSRWHTUOMHVZNX-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.47
Rot. Bonds7

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

ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate (PubChem CID 170160349) has the molecular formula C17H27F2N3O4 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
PubChem CID170160349
Molecular FormulaC17H27F2N3O4
Molecular Weight375.42 g/mol
Exact Mass375.20
IUPAC Nameethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(F)F)nn1CCC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27F2N3O4/c1-7-25-14(23)12-10-13(17(6,18)19)21-22(12)9-8-11(2)20-15(24)26-16(3,4)5/h10-11H,7-9H2,1-6H3,(H,20,24)
InChIKeyFSRWHTUOMHVZNX-UHFFFAOYSA-N
XLogP3.47
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate (CID 170160349) is ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(C(C)(F)F)nn1CCC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate?
The InChIKey is FSRWHTUOMHVZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O4/c1-7-25-14(23)12-10-13(17(6,18)19)21-22(12)9-8-11(2)20-15(24)26-16(3,4)5/h10-11H,7-9H2,1-6H3,(H,20,24).
What are the key properties of ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate?
ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1-difluoroethyl)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate is sourced from PubChem (CID 170160349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).