ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C20H15FN6O2S — CID 19334942

IUPACethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1sc2ncn3nc(-c4cc(-c5ccc(F)cc5)n[nH]4)nc3c2c1C
InChIInChI=1S/C20H15FN6O2S/c1-3-29-20(28)16-10(2)15-18-23-17(26-27(18)9-22-19(15)30-16)14-8-13(24-25-14)11-4-6-12(21)7-5-11/h4-9H,3H2,1-2H3,(H,24,25)
InChIKeyDQGZJFMMXZTFMA-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.02
Rot. Bonds4

About ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 19334942) has the molecular formula C20H15FN6O2S and a molecular weight of 422.45 g/mol. Its IUPAC name is ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID19334942
Molecular FormulaC20H15FN6O2S
Molecular Weight422.45 g/mol
Exact Mass422.10
IUPAC Nameethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1sc2ncn3nc(-c4cc(-c5ccc(F)cc5)n[nH]4)nc3c2c1C
InChIInChI=1S/C20H15FN6O2S/c1-3-29-20(28)16-10(2)15-18-23-17(26-27(18)9-22-19(15)30-16)14-8-13(24-25-14)11-4-6-12(21)7-5-11/h4-9H,3H2,1-2H3,(H,24,25)
InChIKeyDQGZJFMMXZTFMA-UHFFFAOYSA-N
XLogP4.02
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate with MolForge

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Related Compounds

Ethyl 9-methyl-3-(4-methylphenyl)thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
CID 1193258
Ethyl 5-methyl-4-[(1-methylpyrazol-3-yl)amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 16258499
Methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 50743653
Ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 141400550
Ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 141400570
Ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 102524140
Isopropyl 2-(3-fluorophenyl)-9-methylthieno[3,2-E][1,2,4]triazolo[1,5-C]pyrimidine-8-carboxylate
CID 3264774
Ethyl 2-(3-fluorophenyl)-9-methylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 3304343
ethyl 9-methyl-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 4776059
ethyl 4-[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16603765
Ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16603774
ethyl 9-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 17021396

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 19334942) is ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is CCOC(=O)c1sc2ncn3nc(-c4cc(-c5ccc(F)cc5)n[nH]4)nc3c2c1C.
What is the InChIKey of ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is DQGZJFMMXZTFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O2S/c1-3-29-20(28)16-10(2)15-18-23-17(26-27(18)9-22-19(15)30-16)14-8-13(24-25-14)11-4-6-12(21)7-5-11/h4-9H,3H2,1-2H3,(H,24,25).
What are the key properties of ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 422.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 19334942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).