tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate

C25H29ClN4O3 — CID 60557947

IUPACtert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NC(=O)c1cnn(-c2cccc(Cl)c2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H29ClN4O3/c1-6-29(24(32)33-25(3,4)5)16-18-10-7-8-13-22(18)28-23(31)21-15-27-30(17(21)2)20-12-9-11-19(26)14-20/h7-15H,6,16H2,1-5H3,(H,28,31)
InChIKeyNSWSVGFMYBZIBK-UHFFFAOYSA-N
MW468.99 g/mol
LogP5.84
Rot. Bonds6

About tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate

tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate (PubChem CID 60557947) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate
PubChem CID60557947
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Nametert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NC(=O)c1cnn(-c2cccc(Cl)c2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H29ClN4O3/c1-6-29(24(32)33-25(3,4)5)16-18-10-7-8-13-22(18)28-23(31)21-15-27-30(17(21)2)20-12-9-11-19(26)14-20/h7-15H,6,16H2,1-5H3,(H,28,31)
InChIKeyNSWSVGFMYBZIBK-UHFFFAOYSA-N
XLogP5.84
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate (CID 60557947) is tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate is CCN(Cc1ccccc1NC(=O)c1cnn(-c2cccc(Cl)c2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate?
The InChIKey is NSWSVGFMYBZIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c1-6-29(24(32)33-25(3,4)5)16-18-10-7-8-13-22(18)28-23(31)21-15-27-30(17(21)2)20-12-9-11-19(26)14-20/h7-15H,6,16H2,1-5H3,(H,28,31).
What are the key properties of tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate has a molecular weight of 468.99 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 60557947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).