benzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate

C27H25N5O4 — CID 127028831

IUPACbenzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate
SMILESO=C(Nc1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1)c1n[nH]c2ccccc12
InChIInChI=1S/C27H25N5O4/c33-25(24-22-8-4-5-9-23(22)29-30-24)28-21-12-10-20(11-13-21)26(34)31-14-16-32(17-15-31)27(35)36-18-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,28,33)(H,29,30)
InChIKeyNXWSWAQACZSVGM-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.91
Rot. Bonds5

About benzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate

benzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 127028831) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is benzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate
PubChem CID127028831
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Namebenzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate
SMILESO=C(Nc1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1)c1n[nH]c2ccccc12
InChIInChI=1S/C27H25N5O4/c33-25(24-22-8-4-5-9-23(22)29-30-24)28-21-12-10-20(11-13-21)26(34)31-14-16-32(17-15-31)27(35)36-18-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,28,33)(H,29,30)
InChIKeyNXWSWAQACZSVGM-UHFFFAOYSA-N
XLogP3.91
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate (CID 127028831) is benzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate is O=C(Nc1ccc(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1)c1n[nH]c2ccccc12.
What is the InChIKey of benzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is NXWSWAQACZSVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c33-25(24-22-8-4-5-9-23(22)29-30-24)28-21-12-10-20(11-13-21)26(34)31-14-16-32(17-15-31)27(35)36-18-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,28,33)(H,29,30).
What are the key properties of benzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate?
benzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(1H-indazole-3-carbonylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 127028831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).