tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate

C24H34N4O4 — CID 96535204

IUPACtert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate
SMILESCc1c(NC(=O)[C@@H]2CCCCC[C@@H]2NC(=O)OC(C)(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H34N4O4/c1-16-20(22(30)28(27(16)5)17-12-8-6-9-13-17)26-21(29)18-14-10-7-11-15-19(18)25-23(31)32-24(2,3)4/h6,8-9,12-13,18-19H,7,10-11,14-15H2,1-5H3,(H,25,31)(H,26,29)/t18-,19+/m1/s1
InChIKeyTZKZMCHVSIZTPI-MOPGFXCFSA-N
MW442.56 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate

tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate (PubChem CID 96535204) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate
PubChem CID96535204
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Nametert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate
SMILESCc1c(NC(=O)[C@@H]2CCCCC[C@@H]2NC(=O)OC(C)(C)C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C24H34N4O4/c1-16-20(22(30)28(27(16)5)17-12-8-6-9-13-17)26-21(29)18-14-10-7-11-15-19(18)25-23(31)32-24(2,3)4/h6,8-9,12-13,18-19H,7,10-11,14-15H2,1-5H3,(H,25,31)(H,26,29)/t18-,19+/m1/s1
InChIKeyTZKZMCHVSIZTPI-MOPGFXCFSA-N
XLogP3.90
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate with MolForge

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Related Compounds

cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1008555
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 52990955
6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 3548398
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopiperidine-3-carboxamide
CID 664928
tert-butyl N-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]phenyl]carbamate
CID 29197905
cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate
CID 178195175
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
(2S,5R)-5-(aminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)oxolane-2-carboxamide
CID 120782529
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate
CID 95975128
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)azocane-1-carbothioamide
CID 23771135

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate (CID 96535204) is tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate is Cc1c(NC(=O)[C@@H]2CCCCC[C@@H]2NC(=O)OC(C)(C)C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate?
The InChIKey is TZKZMCHVSIZTPI-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-16-20(22(30)28(27(16)5)17-12-8-6-9-13-17)26-21(29)18-14-10-7-11-15-19(18)25-23(31)32-24(2,3)4/h6,8-9,12-13,18-19H,7,10-11,14-15H2,1-5H3,(H,25,31)(H,26,29)/t18-,19+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate?
tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate is sourced from PubChem (CID 96535204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).