tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate

C21H30N4O3 — CID 47047540

IUPACtert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate
SMILESCc1cc(C)n(CC(C)CNC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C21H30N4O3/c1-14(13-25-16(3)11-15(2)24-25)12-22-19(26)17-7-9-18(10-8-17)23-20(27)28-21(4,5)6/h7-11,14H,12-13H2,1-6H3,(H,22,26)(H,23,27)
InChIKeySVGWLUDZFGUKKZ-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.91
Rot. Bonds6

About tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate (PubChem CID 47047540) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate
PubChem CID47047540
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Nametert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate
SMILESCc1cc(C)n(CC(C)CNC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)n1
InChIInChI=1S/C21H30N4O3/c1-14(13-25-16(3)11-15(2)24-25)12-22-19(26)17-7-9-18(10-8-17)23-20(27)28-21(4,5)6/h7-11,14H,12-13H2,1-6H3,(H,22,26)(H,23,27)
InChIKeySVGWLUDZFGUKKZ-UHFFFAOYSA-N
XLogP3.91
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate (CID 47047540) is tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate is Cc1cc(C)n(CC(C)CNC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)n1.
What is the InChIKey of tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate?
The InChIKey is SVGWLUDZFGUKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14(13-25-16(3)11-15(2)24-25)12-22-19(26)17-7-9-18(10-8-17)23-20(27)28-21(4,5)6/h7-11,14H,12-13H2,1-6H3,(H,22,26)(H,23,27).
What are the key properties of tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate has a molecular weight of 386.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 47047540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).