(1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C19H19FN6O2S — CID 8841617

IUPAC(1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCCn1nnnc1COC(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1
InChIInChI=1S/C19H19FN6O2S/c1-3-8-25-17(21-23-24-25)11-28-19(27)16-9-15-12(2)22-26(18(15)29-16)10-13-4-6-14(20)7-5-13/h4-7,9H,3,8,10-11H2,1-2H3
InChIKeyKUCYBDBKODGDDD-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.35
Rot. Bonds7

About (1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 8841617) has the molecular formula C19H19FN6O2S and a molecular weight of 414.47 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID8841617
Molecular FormulaC19H19FN6O2S
Molecular Weight414.47 g/mol
Exact Mass414.13
IUPAC Name(1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCCn1nnnc1COC(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1
InChIInChI=1S/C19H19FN6O2S/c1-3-8-25-17(21-23-24-25)11-28-19(27)16-9-15-12(2)22-26(18(15)29-16)10-13-4-6-14(20)7-5-13/h4-7,9H,3,8,10-11H2,1-2H3
InChIKeyKUCYBDBKODGDDD-UHFFFAOYSA-N
XLogP3.35
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633622
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8735914
[2-amino-1-(4-fluorophenyl)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 43038762
(4-acetamidophenyl) 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 26187981
[(2S)-1-amino-1-oxopropan-2-yl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484195
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633563
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
(1-propyltetrazol-5-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 55401994
1-[(4-fluorophenyl)methyl]-3-methyl-N-phenylmethoxythieno[3,2-d]pyrazole-5-carboxamide
CID 26179859
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8735911
[2-(2-cyanoethylamino)-2-oxoethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633558
2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962986

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 8841617) is (1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is CCCn1nnnc1COC(=O)c1cc2c(C)nn(Cc3ccc(F)cc3)c2s1.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is KUCYBDBKODGDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O2S/c1-3-8-25-17(21-23-24-25)11-28-19(27)16-9-15-12(2)22-26(18(15)29-16)10-13-4-6-14(20)7-5-13/h4-7,9H,3,8,10-11H2,1-2H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 8841617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).