ethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate

C13H13ClF2N6O4 — CID 177241792

IUPACethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate
SMILESCCOC(=O)CN(c1cnn(CC(F)F)c1)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClF2N6O4/c1-2-26-11(23)7-21(8-3-18-20(5-8)6-10(15)16)12-9(22(24)25)4-17-13(14)19-12/h3-5,10H,2,6-7H2,1H3
InChIKeyHDJIVEASEHXZPP-UHFFFAOYSA-N
MW390.73 g/mol
LogP2.20
Rot. Bonds8

About ethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate

ethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate (PubChem CID 177241792) has the molecular formula C13H13ClF2N6O4 and a molecular weight of 390.73 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate
PubChem CID177241792
Molecular FormulaC13H13ClF2N6O4
Molecular Weight390.73 g/mol
Exact Mass390.07
IUPAC Nameethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate
SMILESCCOC(=O)CN(c1cnn(CC(F)F)c1)c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClF2N6O4/c1-2-26-11(23)7-21(8-3-18-20(5-8)6-10(15)16)12-9(22(24)25)4-17-13(14)19-12/h3-5,10H,2,6-7H2,1H3
InChIKeyHDJIVEASEHXZPP-UHFFFAOYSA-N
XLogP2.20
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.73
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate (CID 177241792) is ethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate is CCOC(=O)CN(c1cnn(CC(F)F)c1)c1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate?
The InChIKey is HDJIVEASEHXZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N6O4/c1-2-26-11(23)7-21(8-3-18-20(5-8)6-10(15)16)12-9(22(24)25)4-17-13(14)19-12/h3-5,10H,2,6-7H2,1H3.
What are the key properties of ethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate?
ethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate has a molecular weight of 390.73 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-5-nitropyrimidin-4-yl)-[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate is sourced from PubChem (CID 177241792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).