7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid

C15H18ClFN4O5S — CID 89346600

IUPAC7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid
SMILESCCOC(=O)c1cnc2c(S(=O)(=O)O)cnn2c1NC/C(Cl)=C(\CC)CF
InChIInChI=1S/C15H18ClFN4O5S/c1-3-9(5-17)11(16)7-19-13-10(15(22)26-4-2)6-18-14-12(27(23,24)25)8-20-21(13)14/h6,8,19H,3-5,7H2,1-2H3,(H,23,24,25)/b11-9-
InChIKeyHOVWRKUYDUPLDE-LUAWRHEFSA-N
MW420.85 g/mol
LogP2.44
Rot. Bonds8

About 7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid

7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid (PubChem CID 89346600) has the molecular formula C15H18ClFN4O5S and a molecular weight of 420.85 g/mol. Its IUPAC name is 7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid.

Molecular Properties

Compound Name7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid
PubChem CID89346600
Molecular FormulaC15H18ClFN4O5S
Molecular Weight420.85 g/mol
Exact Mass420.07
IUPAC Name7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid
SMILESCCOC(=O)c1cnc2c(S(=O)(=O)O)cnn2c1NC/C(Cl)=C(\CC)CF
InChIInChI=1S/C15H18ClFN4O5S/c1-3-9(5-17)11(16)7-19-13-10(15(22)26-4-2)6-18-14-12(27(23,24)25)8-20-21(13)14/h6,8,19H,3-5,7H2,1-2H3,(H,23,24,25)/b11-9-
InChIKeyHOVWRKUYDUPLDE-LUAWRHEFSA-N
XLogP2.44
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid?
The IUPAC name of 7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid (CID 89346600) is 7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid.
What is the SMILES notation for 7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid?
The canonical SMILES for 7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid is CCOC(=O)c1cnc2c(S(=O)(=O)O)cnn2c1NC/C(Cl)=C(\CC)CF.
What is the InChIKey of 7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid?
The InChIKey is HOVWRKUYDUPLDE-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H18ClFN4O5S/c1-3-9(5-17)11(16)7-19-13-10(15(22)26-4-2)6-18-14-12(27(23,24)25)8-20-21(13)14/h6,8,19H,3-5,7H2,1-2H3,(H,23,24,25)/b11-9-.
What are the key properties of 7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid?
7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid has a molecular weight of 420.85 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(Z)-2-chloro-3-(fluoromethyl)pent-2-enyl]amino]-6-ethoxycarbonylpyrazolo[1,5-a]pyrimidine-3-sulfonic acid is sourced from PubChem (CID 89346600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).