benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate

C24H23BrClN5O5 — CID 69154051

IUPACbenzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)OCc2ccccc2)CC1)Oc1n[nH]c(NC(=O)c2ccccc2Cl)c1Br
InChIInChI=1S/C24H23BrClN5O5/c25-19-20(28-21(32)17-8-4-5-9-18(17)26)29-30-22(19)36-23(33)27-16-10-12-31(13-11-16)24(34)35-14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,27,33)(H2,28,29,30,32)
InChIKeyCSLCEQRKXANERO-UHFFFAOYSA-N
MW576.84 g/mol
LogP4.97
Rot. Bonds6

About benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate

benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate (PubChem CID 69154051) has the molecular formula C24H23BrClN5O5 and a molecular weight of 576.84 g/mol. Its IUPAC name is benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate
PubChem CID69154051
Molecular FormulaC24H23BrClN5O5
Molecular Weight576.84 g/mol
Exact Mass575.06
IUPAC Namebenzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)OCc2ccccc2)CC1)Oc1n[nH]c(NC(=O)c2ccccc2Cl)c1Br
InChIInChI=1S/C24H23BrClN5O5/c25-19-20(28-21(32)17-8-4-5-9-18(17)26)29-30-22(19)36-23(33)27-16-10-12-31(13-11-16)24(34)35-14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,27,33)(H2,28,29,30,32)
InChIKeyCSLCEQRKXANERO-UHFFFAOYSA-N
XLogP4.97
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.84
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(2-oxo-1-propylazepan-3-yl)carbamate
CID 69153535
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-(3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl)carbamate
CID 69153531
[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl] N-[(3R)-5-(cyclopropylmethyl)-1-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 69152220
benzyl 4-[4-(2-chlorophenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561231
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
benzyl 4-[[2-(2-methoxyethoxy)acetyl]amino]piperidine-1-carboxylate
CID 108562757
benzyl 4-(furan-2-carbonylamino)piperidine-1-carboxylate
CID 110821844
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-(2-methylbutan-2-yloxycarbonylamino)piperidine-1-carboxylate
CID 67159227
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate (CID 69154051) is benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate is O=C(NC1CCN(C(=O)OCc2ccccc2)CC1)Oc1n[nH]c(NC(=O)c2ccccc2Cl)c1Br.
What is the InChIKey of benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate?
The InChIKey is CSLCEQRKXANERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN5O5/c25-19-20(28-21(32)17-8-4-5-9-18(17)26)29-30-22(19)36-23(33)27-16-10-12-31(13-11-16)24(34)35-14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,27,33)(H2,28,29,30,32).
What are the key properties of benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate?
benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate has a molecular weight of 576.84 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-bromo-5-[(2-chlorobenzoyl)amino]-1H-pyrazol-3-yl]oxycarbonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 69154051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).