methyl 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

C19H13FN6O2S — CID 19334909

IUPACmethyl 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
SMILESCOC(=O)c1sc2ncn3nc(-c4cc(-c5ccc(F)cc5)n[nH]4)nc3c2c1C
InChIInChI=1S/C19H13FN6O2S/c1-9-14-17-22-16(13-7-12(23-24-13)10-3-5-11(20)6-4-10)25-26(17)8-21-18(14)29-15(9)19(27)28-2/h3-8H,1-2H3,(H,23,24)
InChIKeyNNMISQBWTCTYMD-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.63
Rot. Bonds3

About methyl 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

methyl 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 19334909) has the molecular formula C19H13FN6O2S and a molecular weight of 408.42 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID19334909
Molecular FormulaC19H13FN6O2S
Molecular Weight408.42 g/mol
Exact Mass408.08
IUPAC Namemethyl 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
SMILESCOC(=O)c1sc2ncn3nc(-c4cc(-c5ccc(F)cc5)n[nH]4)nc3c2c1C
InChIInChI=1S/C19H13FN6O2S/c1-9-14-17-22-16(13-7-12(23-24-13)10-3-5-11(20)6-4-10)25-26(17)8-21-18(14)29-15(9)19(27)28-2/h3-8H,1-2H3,(H,23,24)
InChIKeyNNMISQBWTCTYMD-UHFFFAOYSA-N
XLogP3.63
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 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
5-methyl-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 95188046
Ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 141400550
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
2-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 4775896
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 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
ethyl 9-methyl-2-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 17021449

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 19334909) is methyl 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 methyl 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 methyl 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 COC(=O)c1sc2ncn3nc(-c4cc(-c5ccc(F)cc5)n[nH]4)nc3c2c1C.
What is the InChIKey of methyl 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 NNMISQBWTCTYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN6O2S/c1-9-14-17-22-16(13-7-12(23-24-13)10-3-5-11(20)6-4-10)25-26(17)8-21-18(14)29-15(9)19(27)28-2/h3-8H,1-2H3,(H,23,24).
What are the key properties of methyl 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?
methyl 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 408.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 19334909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).