ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H17ClN4O3S — CID 71908512

IUPACethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(=O)NC(c3ccc(Cl)cc3)c3cccs3)ccnc12
InChIInChI=1S/C21H17ClN4O3S/c1-2-29-21(28)15-12-24-26-16(9-10-23-19(15)26)20(27)25-18(17-4-3-11-30-17)13-5-7-14(22)8-6-13/h3-12,18H,2H2,1H3,(H,25,27)
InChIKeyGEKUQUDXBQKMAZ-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.14
Rot. Bonds6

About ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 71908512) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID71908512
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Nameethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(=O)NC(c3ccc(Cl)cc3)c3cccs3)ccnc12
InChIInChI=1S/C21H17ClN4O3S/c1-2-29-21(28)15-12-24-26-16(9-10-23-19(15)26)20(27)25-18(17-4-3-11-30-17)13-5-7-14(22)8-6-13/h3-12,18H,2H2,1H3,(H,25,27)
InChIKeyGEKUQUDXBQKMAZ-UHFFFAOYSA-N
XLogP4.14
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 71908512) is ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(C(=O)NC(c3ccc(Cl)cc3)c3cccs3)ccnc12.
What is the InChIKey of ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is GEKUQUDXBQKMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-2-29-21(28)15-12-24-26-16(9-10-23-19(15)26)20(27)25-18(17-4-3-11-30-17)13-5-7-14(22)8-6-13/h3-12,18H,2H2,1H3,(H,25,27).
What are the key properties of ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 440.91 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 71908512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).