ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate

C26H26Cl2N6O3S — CID 58170063

IUPACethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2c(N3CCCC(Cc4nc(N)c(C(C)=O)s4)C3)nc(-c3ccc(Cl)cc3Cl)cn2n1
InChIInChI=1S/C26H26Cl2N6O3S/c1-3-37-26(36)19-11-21-25(30-20(13-34(21)32-19)17-7-6-16(27)10-18(17)28)33-8-4-5-15(12-33)9-22-31-24(29)23(38-22)14(2)35/h6-7,10-11,13,15H,3-5,8-9,12,29H2,1-2H3
InChIKeyNCRHCNUEDDUPRD-UHFFFAOYSA-N
MW573.51 g/mol
LogP5.58
Rot. Bonds7

About ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 58170063) has the molecular formula C26H26Cl2N6O3S and a molecular weight of 573.51 g/mol. Its IUPAC name is ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID58170063
Molecular FormulaC26H26Cl2N6O3S
Molecular Weight573.51 g/mol
Exact Mass572.12
IUPAC Nameethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2c(N3CCCC(Cc4nc(N)c(C(C)=O)s4)C3)nc(-c3ccc(Cl)cc3Cl)cn2n1
InChIInChI=1S/C26H26Cl2N6O3S/c1-3-37-26(36)19-11-21-25(30-20(13-34(21)32-19)17-7-6-16(27)10-18(17)28)33-8-4-5-15(12-33)9-22-31-24(29)23(38-22)14(2)35/h6-7,10-11,13,15H,3-5,8-9,12,29H2,1-2H3
InChIKeyNCRHCNUEDDUPRD-UHFFFAOYSA-N
XLogP5.58
TPSA115.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 58170063) is ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2c(N3CCCC(Cc4nc(N)c(C(C)=O)s4)C3)nc(-c3ccc(Cl)cc3Cl)cn2n1.
What is the InChIKey of ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is NCRHCNUEDDUPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O3S/c1-3-37-26(36)19-11-21-25(30-20(13-34(21)32-19)17-7-6-16(27)10-18(17)28)33-8-4-5-15(12-33)9-22-31-24(29)23(38-22)14(2)35/h6-7,10-11,13,15H,3-5,8-9,12,29H2,1-2H3.
What are the key properties of ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 573.51 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(5-acetyl-4-amino-1,3-thiazol-2-yl)methyl]piperidin-1-yl]-6-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 58170063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).