tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate

C27H31N5O4 — CID 46651526

IUPACtert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C27H31N5O4/c1-27(2,3)36-26(35)31-16-14-20(15-17-31)24(33)28-29-25(34)22-18-32(21-12-8-5-9-13-21)30-23(22)19-10-6-4-7-11-19/h4-13,18,20H,14-17H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyIQJGJKRQLFGRBO-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 46651526) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
PubChem CID46651526
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Nametert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1
InChIInChI=1S/C27H31N5O4/c1-27(2,3)36-26(35)31-16-14-20(15-17-31)24(33)28-29-25(34)22-18-32(21-12-8-5-9-13-21)30-23(22)19-10-6-4-7-11-19/h4-13,18,20H,14-17H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyIQJGJKRQLFGRBO-UHFFFAOYSA-N
XLogP3.95
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(1,3-diphenylpyrazole-4-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide
CID 24629750
N'-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-1,3-diphenylpyrazole-4-carbohydrazide
CID 55615757
tert-butyl 4-[[(2-bromobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 29264674
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,3-diphenylpyrazole-4-carboxamide
CID 46540299
N-[2-[2-(1,3-diphenylpyrazole-4-carbonyl)hydrazinyl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 35001279
1-(1,3-diphenylpyrazole-4-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55950995
4-[(1,3-diphenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229120
1-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 46664061
tert-butyl 4-[(quinoline-2-carbonylamino)carbamoyl]piperidine-1-carboxylate
CID 55407431
N',1,3-triphenylpyrazole-4-carbohydrazide
CID 78775028
methyl 1-(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 51153893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate (CID 46651526) is tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
The InChIKey is IQJGJKRQLFGRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-27(2,3)36-26(35)31-16-14-20(15-17-31)24(33)28-29-25(34)22-18-32(21-12-8-5-9-13-21)30-23(22)19-10-6-4-7-11-19/h4-13,18,20H,14-17H2,1-3H3,(H,28,33)(H,29,34).
What are the key properties of tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1,3-diphenylpyrazole-4-carbonyl)amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 46651526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).