ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate

C27H22N6O3S — CID 134144359

IUPACethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C27H22N6O3S/c1-2-36-27(35)21-16-29-33-25(21)30-26(34)20-8-3-4-9-24(20)37-18-11-12-19-22(31-32-23(19)15-18)13-10-17-7-5-6-14-28-17/h3-16H,2H2,1H3,(H,31,32)(H2,29,30,33,34)/b13-10+
InChIKeyZUORBQOKZDJLOZ-JLHYYAGUSA-N
MW510.58 g/mol
LogP5.43
Rot. Bonds8

About ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate

ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate (PubChem CID 134144359) has the molecular formula C27H22N6O3S and a molecular weight of 510.58 g/mol. Its IUPAC name is ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate
PubChem CID134144359
Molecular FormulaC27H22N6O3S
Molecular Weight510.58 g/mol
Exact Mass510.15
IUPAC Nameethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C27H22N6O3S/c1-2-36-27(35)21-16-29-33-25(21)30-26(34)20-8-3-4-9-24(20)37-18-11-12-19-22(31-32-23(19)15-18)13-10-17-7-5-6-14-28-17/h3-16H,2H2,1H3,(H,31,32)(H2,29,30,33,34)/b13-10+
InChIKeyZUORBQOKZDJLOZ-JLHYYAGUSA-N
XLogP5.43
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate (CID 134144359) is ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate?
The InChIKey is ZUORBQOKZDJLOZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H22N6O3S/c1-2-36-27(35)21-16-29-33-25(21)30-26(34)20-8-3-4-9-24(20)37-18-11-12-19-22(31-32-23(19)15-18)13-10-17-7-5-6-14-28-17/h3-16H,2H2,1H3,(H,31,32)(H2,29,30,33,34)/b13-10+.
What are the key properties of ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate?
ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate has a molecular weight of 510.58 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 134144359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).