[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate

C19H18F5N7O3 — CID 166044415

IUPAC[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate
SMILESCCn1cc(-c2cccc(C(OC(=O)C(F)(F)F)n3nnn(CC(CN)=C(F)F)c3=O)c2)cn1
InChIInChI=1S/C19H18F5N7O3/c1-2-29-9-14(8-26-29)11-4-3-5-12(6-11)16(34-17(32)19(22,23)24)31-18(33)30(27-28-31)10-13(7-25)15(20)21/h3-6,8-9,16H,2,7,10,25H2,1H3
InChIKeyNFUOGYHVJMRALG-UHFFFAOYSA-N
MW487.39 g/mol
LogP2.08
Rot. Bonds8

About [[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate

[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate (PubChem CID 166044415) has the molecular formula C19H18F5N7O3 and a molecular weight of 487.39 g/mol. Its IUPAC name is [[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate
PubChem CID166044415
Molecular FormulaC19H18F5N7O3
Molecular Weight487.39 g/mol
Exact Mass487.14
IUPAC Name[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate
SMILESCCn1cc(-c2cccc(C(OC(=O)C(F)(F)F)n3nnn(CC(CN)=C(F)F)c3=O)c2)cn1
InChIInChI=1S/C19H18F5N7O3/c1-2-29-9-14(8-26-29)11-4-3-5-12(6-11)16(34-17(32)19(22,23)24)31-18(33)30(27-28-31)10-13(7-25)15(20)21/h3-6,8-9,16H,2,7,10,25H2,1H3
InChIKeyNFUOGYHVJMRALG-UHFFFAOYSA-N
XLogP2.08
TPSA122.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate?
The IUPAC name of [[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate (CID 166044415) is [[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate is CCn1cc(-c2cccc(C(OC(=O)C(F)(F)F)n3nnn(CC(CN)=C(F)F)c3=O)c2)cn1.
What is the InChIKey of [[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate?
The InChIKey is NFUOGYHVJMRALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N7O3/c1-2-29-9-14(8-26-29)11-4-3-5-12(6-11)16(34-17(32)19(22,23)24)31-18(33)30(27-28-31)10-13(7-25)15(20)21/h3-6,8-9,16H,2,7,10,25H2,1H3.
What are the key properties of [[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate?
[[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate has a molecular weight of 487.39 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxotetrazol-1-yl]-[3-(1-ethylpyrazol-4-yl)phenyl]methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 166044415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).