ethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate

C16H16ClFN2O2 — CID 118738007

IUPACethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate
SMILESCCOC(=O)C1CCCc2c(-c3ccc(Cl)c(F)c3)n[nH]c21
InChIInChI=1S/C16H16ClFN2O2/c1-2-22-16(21)11-5-3-4-10-14(19-20-15(10)11)9-6-7-12(17)13(18)8-9/h6-8,11H,2-5H2,1H3,(H,19,20)
InChIKeyBWDNYPQORUYDGH-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.85
Rot. Bonds3

About ethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate

ethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate (PubChem CID 118738007) has the molecular formula C16H16ClFN2O2 and a molecular weight of 322.77 g/mol. Its IUPAC name is ethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate
PubChem CID118738007
Molecular FormulaC16H16ClFN2O2
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC Nameethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate
SMILESCCOC(=O)C1CCCc2c(-c3ccc(Cl)c(F)c3)n[nH]c21
InChIInChI=1S/C16H16ClFN2O2/c1-2-22-16(21)11-5-3-4-10-14(19-20-15(10)11)9-6-7-12(17)13(18)8-9/h6-8,11H,2-5H2,1H3,(H,19,20)
InChIKeyBWDNYPQORUYDGH-UHFFFAOYSA-N
XLogP3.85
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate?
The IUPAC name of ethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate (CID 118738007) is ethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate.
What is the SMILES notation for ethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate?
The canonical SMILES for ethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate is CCOC(=O)C1CCCc2c(-c3ccc(Cl)c(F)c3)n[nH]c21.
What is the InChIKey of ethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate?
The InChIKey is BWDNYPQORUYDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2/c1-2-22-16(21)11-5-3-4-10-14(19-20-15(10)11)9-6-7-12(17)13(18)8-9/h6-8,11H,2-5H2,1H3,(H,19,20).
What are the key properties of ethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate?
ethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate has a molecular weight of 322.77 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxylate is sourced from PubChem (CID 118738007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).