ethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate

C19H22N4O3S — CID 24791876

IUPACethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(C)c3c2CSc2ccccc2-3)CC1
InChIInChI=1S/C19H22N4O3S/c1-3-26-19(25)23-10-8-22(9-11-23)18(24)16-14-12-27-15-7-5-4-6-13(15)17(14)21(2)20-16/h4-7H,3,8-12H2,1-2H3
InChIKeyLXYBKRIBBLDWMR-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.61
Rot. Bonds2

About ethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate (PubChem CID 24791876) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is ethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate
PubChem CID24791876
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Nameethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(C)c3c2CSc2ccccc2-3)CC1
InChIInChI=1S/C19H22N4O3S/c1-3-26-19(25)23-10-8-22(9-11-23)18(24)16-14-12-27-15-7-5-4-6-13(15)17(14)21(2)20-16/h4-7H,3,8-12H2,1-2H3
InChIKeyLXYBKRIBBLDWMR-UHFFFAOYSA-N
XLogP2.61
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate (CID 24791876) is ethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2nn(C)c3c2CSc2ccccc2-3)CC1.
What is the InChIKey of ethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is LXYBKRIBBLDWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-3-26-19(25)23-10-8-22(9-11-23)18(24)16-14-12-27-15-7-5-4-6-13(15)17(14)21(2)20-16/h4-7H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 386.48 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 24791876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).